1-(3-chloro-4-fluorophenyl)-3-[[2-(4-methylanilino)acetyl]amino]thiourea

C16H16ClFN4OS — CID 8617704

IUPAC1-(3-chloro-4-fluorophenyl)-3-[[2-(4-methylanilino)acetyl]amino]thiourea
SMILESCc1ccc(NCC(=O)NNC(=S)Nc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C16H16ClFN4OS/c1-10-2-4-11(5-3-10)19-9-15(23)21-22-16(24)20-12-6-7-14(18)13(17)8-12/h2-8,19H,9H2,1H3,(H,21,23)(H2,20,22,24)
InChIKeySLVAJAYAIYHBSX-UHFFFAOYSA-N
MW366.85 g/mol
LogP3.22
Rot. Bonds4

About 1-(3-chloro-4-fluorophenyl)-3-[[2-(4-methylanilino)acetyl]amino]thiourea

1-(3-chloro-4-fluorophenyl)-3-[[2-(4-methylanilino)acetyl]amino]thiourea (PubChem CID 8617704) has the molecular formula C16H16ClFN4OS and a molecular weight of 366.85 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[[2-(4-methylanilino)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[[2-(4-methylanilino)acetyl]amino]thiourea
PubChem CID8617704
Molecular FormulaC16H16ClFN4OS
Molecular Weight366.85 g/mol
Exact Mass366.07
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[[2-(4-methylanilino)acetyl]amino]thiourea
SMILESCc1ccc(NCC(=O)NNC(=S)Nc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C16H16ClFN4OS/c1-10-2-4-11(5-3-10)19-9-15(23)21-22-16(24)20-12-6-7-14(18)13(17)8-12/h2-8,19H,9H2,1H3,(H,21,23)(H2,20,22,24)
InChIKeySLVAJAYAIYHBSX-UHFFFAOYSA-N
XLogP3.22
TPSA65.19 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 53.22
H-Bond Donors ≤ 54
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

1-(3-chloro-4-fluorophenyl)-3-[3-(dimethylamino)propanoylamino]thiourea
CID 8786836
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CID 9079945
5-chloro-2-fluoro-N'-[2-(4-methylanilino)acetyl]benzohydrazide
CID 18140176
2-(3-chloro-4-fluoroanilino)-N-(2-chloro-4-methylphenyl)acetamide
CID 9099592
1-(3-chloro-4-fluorophenyl)-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]thiourea
CID 8786354
N'-(3-chloro-4-fluorophenyl)-N-(4-methylphenyl)oxamide
CID 44998410
N-(3-chloro-4-fluorophenyl)-2-(4-ethoxyanilino)acetamide
CID 54811423
1-(3-chloro-4-fluorophenyl)-3-(2,4-dimethylanilino)thiourea
CID 8668793
2-(4-chloro-3-fluoroanilino)-N-(4-methylphenyl)acetamide
CID 60536545
N-(3-chloro-4-fluorophenyl)-2-[4-(2-methoxyethoxy)anilino]acetamide
CID 54822297
1-[[2-(4-methoxyanilino)acetyl]amino]-3-(3-methylphenyl)thiourea
CID 8617470
2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-N-(2,6-dimethylphenyl)acetamide
CID 8790864

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[[2-(4-methylanilino)acetyl]amino]thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[[2-(4-methylanilino)acetyl]amino]thiourea (CID 8617704) is 1-(3-chloro-4-fluorophenyl)-3-[[2-(4-methylanilino)acetyl]amino]thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[[2-(4-methylanilino)acetyl]amino]thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[[2-(4-methylanilino)acetyl]amino]thiourea is Cc1ccc(NCC(=O)NNC(=S)Nc2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[[2-(4-methylanilino)acetyl]amino]thiourea?
The InChIKey is SLVAJAYAIYHBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN4OS/c1-10-2-4-11(5-3-10)19-9-15(23)21-22-16(24)20-12-6-7-14(18)13(17)8-12/h2-8,19H,9H2,1H3,(H,21,23)(H2,20,22,24).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[[2-(4-methylanilino)acetyl]amino]thiourea?
1-(3-chloro-4-fluorophenyl)-3-[[2-(4-methylanilino)acetyl]amino]thiourea has a molecular weight of 366.85 g/mol, XLogP of 3.22, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[[2-(4-methylanilino)acetyl]amino]thiourea is sourced from PubChem (CID 8617704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).