4-(dimethylaminocarbamoyl)benzenecarbothioamide

C10H13N3OS — CID 83016264

IUPAC4-(dimethylaminocarbamoyl)benzenecarbothioamide
SMILESCN(C)NC(=O)c1ccc(C(N)=S)cc1
InChIInChI=1S/C10H13N3OS/c1-13(2)12-10(14)8-5-3-7(4-6-8)9(11)15/h3-6H,1-2H3,(H2,11,15)(H,12,14)
InChIKeyCLSSEEDVABWWSA-UHFFFAOYSA-N
MW223.30 g/mol
LogP0.53
Rot. Bonds3

About 4-(dimethylaminocarbamoyl)benzenecarbothioamide

4-(dimethylaminocarbamoyl)benzenecarbothioamide (PubChem CID 83016264) has the molecular formula C10H13N3OS and a molecular weight of 223.30 g/mol. Its IUPAC name is 4-(dimethylaminocarbamoyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-(dimethylaminocarbamoyl)benzenecarbothioamide
PubChem CID83016264
Molecular FormulaC10H13N3OS
Molecular Weight223.30 g/mol
Exact Mass223.08
IUPAC Name4-(dimethylaminocarbamoyl)benzenecarbothioamide
SMILESCN(C)NC(=O)c1ccc(C(N)=S)cc1
InChIInChI=1S/C10H13N3OS/c1-13(2)12-10(14)8-5-3-7(4-6-8)9(11)15/h3-6H,1-2H3,(H2,11,15)(H,12,14)
InChIKeyCLSSEEDVABWWSA-UHFFFAOYSA-N
XLogP0.53
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 50.53
H-Bond Donors ≤ 52
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

4-carbamothioyl-N-[2-(dimethylamino)ethyl]benzamide
CID 24701967
N',N'-dimethylbenzohydrazide;hydrochloride
CID 131848151
N-tert-butyl-4-carbamothioylbenzamide
CID 24710015
4-(chloromethyl)-N',N'-dimethylbenzohydrazide
CID 83011386
4-carbamothioyl-N-[1-(dimethylamino)propan-2-yl]benzamide
CID 82939675
1-[(4-chlorobenzoyl)amino]-1-methylthiourea
CID 165352837
4-carbamothioyl-N-(4-methylphenyl)benzamide
CID 24707290
methyl N-(4-carbamothioylphenyl)-N-methylcarbamate
CID 62971383
3-[(4-carbamothioylphenyl)methyl]-1,1-dimethylurea
CID 79154856
N-(4-carbamothioylphenyl)-4-fluorobenzamide
CID 24710557
4-carbamothioyl-N-[3-(diethylamino)propyl]benzamide
CID 24690011
4-carbamothioyl-N-(3,4-difluorophenyl)benzamide
CID 24706077

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylaminocarbamoyl)benzenecarbothioamide?
The IUPAC name of 4-(dimethylaminocarbamoyl)benzenecarbothioamide (CID 83016264) is 4-(dimethylaminocarbamoyl)benzenecarbothioamide.
What is the SMILES notation for 4-(dimethylaminocarbamoyl)benzenecarbothioamide?
The canonical SMILES for 4-(dimethylaminocarbamoyl)benzenecarbothioamide is CN(C)NC(=O)c1ccc(C(N)=S)cc1.
What is the InChIKey of 4-(dimethylaminocarbamoyl)benzenecarbothioamide?
The InChIKey is CLSSEEDVABWWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3OS/c1-13(2)12-10(14)8-5-3-7(4-6-8)9(11)15/h3-6H,1-2H3,(H2,11,15)(H,12,14).
What are the key properties of 4-(dimethylaminocarbamoyl)benzenecarbothioamide?
4-(dimethylaminocarbamoyl)benzenecarbothioamide has a molecular weight of 223.30 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylaminocarbamoyl)benzenecarbothioamide is sourced from PubChem (CID 83016264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).