3-amino-4-methylbenzenecarbothioamide;tert-butyl N-(5-carbamothioyl-2-methylphenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane

C32H50N4O7S2 — CID 160731670

IUPAC3-amino-4-methylbenzenecarbothioamide;tert-butyl N-(5-carbamothioyl-2-methylphenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane
SMILESC.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.Cc1ccc(C(N)=S)cc1N.Cc1ccc(C(N)=S)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C13H18N2O2S.C10H18O5.C8H10N2S.CH4/c1-8-5-6-9(11(14)18)7-10(8)15-12(16)17-13(2,3)4;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-5-2-3-6(8(10)11)4-7(5)9;/h5-7H,1-4H3,(H2,14,18)(H,15,16);1-6H3;2-4H,9H2,1H3,(H2,10,11);1H4
InChIKeyRUKTYTVXHSZUQS-UHFFFAOYSA-N
MW666.91 g/mol
LogP7.70
Rot. Bonds3

About 3-amino-4-methylbenzenecarbothioamide;tert-butyl N-(5-carbamothioyl-2-methylphenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane

3-amino-4-methylbenzenecarbothioamide;tert-butyl N-(5-carbamothioyl-2-methylphenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane (PubChem CID 160731670) has the molecular formula C32H50N4O7S2 and a molecular weight of 666.91 g/mol. Its IUPAC name is 3-amino-4-methylbenzenecarbothioamide;tert-butyl N-(5-carbamothioyl-2-methylphenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane.

Molecular Properties

Compound Name3-amino-4-methylbenzenecarbothioamide;tert-butyl N-(5-carbamothioyl-2-methylphenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane
PubChem CID160731670
Molecular FormulaC32H50N4O7S2
Molecular Weight666.91 g/mol
Exact Mass666.31
IUPAC Name3-amino-4-methylbenzenecarbothioamide;tert-butyl N-(5-carbamothioyl-2-methylphenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane
SMILESC.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.Cc1ccc(C(N)=S)cc1N.Cc1ccc(C(N)=S)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C13H18N2O2S.C10H18O5.C8H10N2S.CH4/c1-8-5-6-9(11(14)18)7-10(8)15-12(16)17-13(2,3)4;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-5-2-3-6(8(10)11)4-7(5)9;/h5-7H,1-4H3,(H2,14,18)(H,15,16);1-6H3;2-4H,9H2,1H3,(H2,10,11);1H4
InChIKeyRUKTYTVXHSZUQS-UHFFFAOYSA-N
XLogP7.70
TPSA178.22 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.91
LogP ≤ 57.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(5-amino-2-methylphenyl)carbamate
CID 10799065
(5-carbamothioyl-2-methylphenyl)urea
CID 62104099
tert-butyl N-(2,5-dimethylphenyl)carbamate
CID 4935481
2-methylpropyl N-(5-carbamothioyl-2-methylphenyl)carbamate
CID 55037007
tert-butyl N-(3-amino-4-methylphenyl)carbamate;hydrobromide
CID 131885239
tert-butyl N-[3-[(3-amino-4-methylbenzoyl)amino]propyl]carbamate
CID 104932578
tert-butyl N-(2,4-difluorophenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2,4-difluoroaniline
CID 159153378
tert-butyl N-(3-bromo-4-methylphenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 158687232
tert-butyl N-(5-acetyl-2,3-dimethylphenyl)carbamate
CID 117112095
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 9383782
tert-butyl N-(5-ethoxy-2-methylphenyl)carbamate
CID 69096726
N-(5-carbamothioyl-2-methylphenyl)-2-methylbenzamide
CID 62103338

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methylbenzenecarbothioamide;tert-butyl N-(5-carbamothioyl-2-methylphenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane?
The IUPAC name of 3-amino-4-methylbenzenecarbothioamide;tert-butyl N-(5-carbamothioyl-2-methylphenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane (CID 160731670) is 3-amino-4-methylbenzenecarbothioamide;tert-butyl N-(5-carbamothioyl-2-methylphenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane.
What is the SMILES notation for 3-amino-4-methylbenzenecarbothioamide;tert-butyl N-(5-carbamothioyl-2-methylphenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane?
The canonical SMILES for 3-amino-4-methylbenzenecarbothioamide;tert-butyl N-(5-carbamothioyl-2-methylphenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane is C.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.Cc1ccc(C(N)=S)cc1N.Cc1ccc(C(N)=S)cc1NC(=O)OC(C)(C)C.
What is the InChIKey of 3-amino-4-methylbenzenecarbothioamide;tert-butyl N-(5-carbamothioyl-2-methylphenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane?
The InChIKey is RUKTYTVXHSZUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S.C10H18O5.C8H10N2S.CH4/c1-8-5-6-9(11(14)18)7-10(8)15-12(16)17-13(2,3)4;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-5-2-3-6(8(10)11)4-7(5)9;/h5-7H,1-4H3,(H2,14,18)(H,15,16);1-6H3;2-4H,9H2,1H3,(H2,10,11);1H4.
What are the key properties of 3-amino-4-methylbenzenecarbothioamide;tert-butyl N-(5-carbamothioyl-2-methylphenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane?
3-amino-4-methylbenzenecarbothioamide;tert-butyl N-(5-carbamothioyl-2-methylphenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane has a molecular weight of 666.91 g/mol, XLogP of 7.70, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methylbenzenecarbothioamide;tert-butyl N-(5-carbamothioyl-2-methylphenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane is sourced from PubChem (CID 160731670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).