tert-butyl N-[(2,3-dimethylphenyl)carbamothioylamino]carbamate

C14H21N3O2S — CID 8017305

IUPACtert-butyl N-[(2,3-dimethylphenyl)carbamothioylamino]carbamate
SMILESCc1cccc(NC(=S)NNC(=O)OC(C)(C)C)c1C
InChIInChI=1S/C14H21N3O2S/c1-9-7-6-8-11(10(9)2)15-12(20)16-17-13(18)19-14(3,4)5/h6-8H,1-5H3,(H,17,18)(H2,15,16,20)
InChIKeyZMTODTGOPUVIQW-UHFFFAOYSA-N
MW295.41 g/mol
LogP3.03
Rot. Bonds1

About tert-butyl N-[(2,3-dimethylphenyl)carbamothioylamino]carbamate

tert-butyl N-[(2,3-dimethylphenyl)carbamothioylamino]carbamate (PubChem CID 8017305) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is tert-butyl N-[(2,3-dimethylphenyl)carbamothioylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2,3-dimethylphenyl)carbamothioylamino]carbamate
PubChem CID8017305
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Nametert-butyl N-[(2,3-dimethylphenyl)carbamothioylamino]carbamate
SMILESCc1cccc(NC(=S)NNC(=O)OC(C)(C)C)c1C
InChIInChI=1S/C14H21N3O2S/c1-9-7-6-8-11(10(9)2)15-12(20)16-17-13(18)19-14(3,4)5/h6-8H,1-5H3,(H,17,18)(H2,15,16,20)
InChIKeyZMTODTGOPUVIQW-UHFFFAOYSA-N
XLogP3.03
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(2,3-dimethylanilino)-2-oxoethyl]carbamate
CID 23200830
1-(2,3-dimethylphenyl)-3-[(2-phenoxyacetyl)amino]thiourea
CID 40632106
1-(2,3-dimethylphenyl)-3-[[2-(2-methoxyanilino)acetyl]amino]thiourea
CID 8617902
1-(2,3-dimethylphenyl)-3-(ethylcarbamothioylamino)thiourea
CID 7941891
1-(2,3-dimethylphenyl)-3-[[(3S)-3-hydroxybutanoyl]amino]thiourea
CID 2206307
1-[(4-chlorobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea
CID 4873617
1-[(2-chlorobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea
CID 4873618
1-(2,3-dimethylphenyl)-3-[(2-methoxybenzoyl)amino]thiourea
CID 7923403
1-[(2-bromobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea
CID 1494438
tert-butyl N-(2-amino-3-methylphenyl)carbamate
CID 76849218
1-(2,3-dimethylphenyl)-3-[(2,3,4-trimethoxybenzoyl)amino]thiourea
CID 7923424
tert-butyl N-[2-(2,3-dimethylanilino)propyl]carbamate
CID 103387317

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2,3-dimethylphenyl)carbamothioylamino]carbamate?
The IUPAC name of tert-butyl N-[(2,3-dimethylphenyl)carbamothioylamino]carbamate (CID 8017305) is tert-butyl N-[(2,3-dimethylphenyl)carbamothioylamino]carbamate.
What is the SMILES notation for tert-butyl N-[(2,3-dimethylphenyl)carbamothioylamino]carbamate?
The canonical SMILES for tert-butyl N-[(2,3-dimethylphenyl)carbamothioylamino]carbamate is Cc1cccc(NC(=S)NNC(=O)OC(C)(C)C)c1C.
What is the InChIKey of tert-butyl N-[(2,3-dimethylphenyl)carbamothioylamino]carbamate?
The InChIKey is ZMTODTGOPUVIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-9-7-6-8-11(10(9)2)15-12(20)16-17-13(18)19-14(3,4)5/h6-8H,1-5H3,(H,17,18)(H2,15,16,20).
What are the key properties of tert-butyl N-[(2,3-dimethylphenyl)carbamothioylamino]carbamate?
tert-butyl N-[(2,3-dimethylphenyl)carbamothioylamino]carbamate has a molecular weight of 295.41 g/mol, XLogP of 3.03, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2,3-dimethylphenyl)carbamothioylamino]carbamate is sourced from PubChem (CID 8017305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).