1-[(4-chlorobenzoyl)amino]-1-methylthiourea

C9H10ClN3OS — CID 165352837

IUPAC1-[(4-chlorobenzoyl)amino]-1-methylthiourea
SMILESCN(NC(=O)c1ccc(Cl)cc1)C(N)=S
InChIInChI=1S/C9H10ClN3OS/c1-13(9(11)15)12-8(14)6-2-4-7(10)5-3-6/h2-5H,1H3,(H2,11,15)(H,12,14)
InChIKeyZBLHPMBIIWUVNY-UHFFFAOYSA-N
MW243.72 g/mol
LogP1.16
Rot. Bonds1

About 1-[(4-chlorobenzoyl)amino]-1-methylthiourea

1-[(4-chlorobenzoyl)amino]-1-methylthiourea (PubChem CID 165352837) has the molecular formula C9H10ClN3OS and a molecular weight of 243.72 g/mol. Its IUPAC name is 1-[(4-chlorobenzoyl)amino]-1-methylthiourea.

Molecular Properties

Compound Name1-[(4-chlorobenzoyl)amino]-1-methylthiourea
PubChem CID165352837
Molecular FormulaC9H10ClN3OS
Molecular Weight243.72 g/mol
Exact Mass243.02
IUPAC Name1-[(4-chlorobenzoyl)amino]-1-methylthiourea
SMILESCN(NC(=O)c1ccc(Cl)cc1)C(N)=S
InChIInChI=1S/C9H10ClN3OS/c1-13(9(11)15)12-8(14)6-2-4-7(10)5-3-6/h2-5H,1H3,(H2,11,15)(H,12,14)
InChIKeyZBLHPMBIIWUVNY-UHFFFAOYSA-N
XLogP1.16
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.72
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(dimethylaminocarbamoyl)benzenecarbothioamide
CID 83016264
1-[(2-bromobenzoyl)amino]-1-methylthiourea
CID 22300807
4-chloro-N-(dipropylcarbamothioyl)benzamide
CID 4924321
4-chloro-N-(methylcarbamothioyl)benzamide
CID 4948495
N-[(carbamothioylamino)carbamothioyl]-4-chlorobenzamide
CID 3545072
N-(4-carbamothioylphenyl)-4-chloro-N-methylbenzamide
CID 62969966
4-chloro-N-hydroxybenzamide
CID 587178
N-acetyl-4-chlorobenzamide
CID 11735747
4-chloro(13C)benzamide
CID 175798194
4-chlorobenzamide
CID 12084
N-(4-chlorobenzoyl)-4-methylbenzamide
CID 122212331
N'-acetyl-4-chlorobenzohydrazide
CID 799230

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorobenzoyl)amino]-1-methylthiourea?
The IUPAC name of 1-[(4-chlorobenzoyl)amino]-1-methylthiourea (CID 165352837) is 1-[(4-chlorobenzoyl)amino]-1-methylthiourea.
What is the SMILES notation for 1-[(4-chlorobenzoyl)amino]-1-methylthiourea?
The canonical SMILES for 1-[(4-chlorobenzoyl)amino]-1-methylthiourea is CN(NC(=O)c1ccc(Cl)cc1)C(N)=S.
What is the InChIKey of 1-[(4-chlorobenzoyl)amino]-1-methylthiourea?
The InChIKey is ZBLHPMBIIWUVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3OS/c1-13(9(11)15)12-8(14)6-2-4-7(10)5-3-6/h2-5H,1H3,(H2,11,15)(H,12,14).
What are the key properties of 1-[(4-chlorobenzoyl)amino]-1-methylthiourea?
1-[(4-chlorobenzoyl)amino]-1-methylthiourea has a molecular weight of 243.72 g/mol, XLogP of 1.16, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorobenzoyl)amino]-1-methylthiourea is sourced from PubChem (CID 165352837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).