tert-butyl N-[[5-(carbamothioylamino)-2-fluorophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C18H26FN3O4S — CID 22981230

IUPACtert-butyl N-[[5-(carbamothioylamino)-2-fluorophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cc(NC(N)=S)ccc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C18H26FN3O4S/c1-17(2,3)25-15(23)22(16(24)26-18(4,5)6)10-11-9-12(21-14(20)27)7-8-13(11)19/h7-9H,10H2,1-6H3,(H3,20,21,27)
InChIKeyNARCZZPDQWJUHC-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.15
Rot. Bonds3

About tert-butyl N-[[5-(carbamothioylamino)-2-fluorophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[[5-(carbamothioylamino)-2-fluorophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 22981230) has the molecular formula C18H26FN3O4S and a molecular weight of 399.49 g/mol. Its IUPAC name is tert-butyl N-[[5-(carbamothioylamino)-2-fluorophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-(carbamothioylamino)-2-fluorophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID22981230
Molecular FormulaC18H26FN3O4S
Molecular Weight399.49 g/mol
Exact Mass399.16
IUPAC Nametert-butyl N-[[5-(carbamothioylamino)-2-fluorophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cc(NC(N)=S)ccc1F)C(=O)OC(C)(C)C
InChIInChI=1S/C18H26FN3O4S/c1-17(2,3)25-15(23)22(16(24)26-18(4,5)6)10-11-9-12(21-14(20)27)7-8-13(11)19/h7-9H,10H2,1-6H3,(H3,20,21,27)
InChIKeyNARCZZPDQWJUHC-UHFFFAOYSA-N
XLogP4.15
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze tert-butyl N-[[5-(carbamothioylamino)-2-fluorophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Related Compounds

ethyl 5-(carbamothioylamino)-2-fluorobenzoate
CID 169356235
2-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluorobenzoic acid
CID 159386555
N-[3-(aminomethyl)-4-fluorophenyl]-2,2-dimethylbutanamide
CID 62677434
tert-butyl N-[(3-amino-2-methoxyphenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 22981263
[4-(2,2-dimethylpropoxy)-3-fluorophenyl]thiourea
CID 169358959
[4-[(2R)-1-[[4-fluoro-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]propan-2-yl]-3-methylphenyl]boronic acid
CID 59315037
tert-butyl N-[2-[5-(carbamothioylamino)-2-methoxyphenyl]propan-2-yl]carbamate
CID 22981082
N-[3-(aminomethyl)-4-fluorophenyl]acetamide
CID 62317128
methyl 2-[(2,4-difluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 177118891
tert-butyl N-[[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 177190571
2-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 125456654
(5-amino-2-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 154945172

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(carbamothioylamino)-2-fluorophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[[5-(carbamothioylamino)-2-fluorophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 22981230) is tert-butyl N-[[5-(carbamothioylamino)-2-fluorophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-(carbamothioylamino)-2-fluorophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-(carbamothioylamino)-2-fluorophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(Cc1cc(NC(N)=S)ccc1F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[5-(carbamothioylamino)-2-fluorophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is NARCZZPDQWJUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN3O4S/c1-17(2,3)25-15(23)22(16(24)26-18(4,5)6)10-11-9-12(21-14(20)27)7-8-13(11)19/h7-9H,10H2,1-6H3,(H3,20,21,27).
What are the key properties of tert-butyl N-[[5-(carbamothioylamino)-2-fluorophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[[5-(carbamothioylamino)-2-fluorophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 399.49 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-(carbamothioylamino)-2-fluorophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 22981230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).