1-[(4-chloro-2-fluorobenzoyl)amino]-3-[(4-methoxyphenyl)methyl]thiourea

C16H15ClFN3O2S — CID 9086011

IUPAC1-[(4-chloro-2-fluorobenzoyl)amino]-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)NNC(=O)c2ccc(Cl)cc2F)cc1
InChIInChI=1S/C16H15ClFN3O2S/c1-23-12-5-2-10(3-6-12)9-19-16(24)21-20-15(22)13-7-4-11(17)8-14(13)18/h2-8H,9H2,1H3,(H,20,22)(H2,19,21,24)
InChIKeyGDMMENANFRZWAH-UHFFFAOYSA-N
MW367.83 g/mol
LogP2.80
Rot. Bonds4

About 1-[(4-chloro-2-fluorobenzoyl)amino]-3-[(4-methoxyphenyl)methyl]thiourea

1-[(4-chloro-2-fluorobenzoyl)amino]-3-[(4-methoxyphenyl)methyl]thiourea (PubChem CID 9086011) has the molecular formula C16H15ClFN3O2S and a molecular weight of 367.83 g/mol. Its IUPAC name is 1-[(4-chloro-2-fluorobenzoyl)amino]-3-[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[(4-chloro-2-fluorobenzoyl)amino]-3-[(4-methoxyphenyl)methyl]thiourea
PubChem CID9086011
Molecular FormulaC16H15ClFN3O2S
Molecular Weight367.83 g/mol
Exact Mass367.06
IUPAC Name1-[(4-chloro-2-fluorobenzoyl)amino]-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)NNC(=O)c2ccc(Cl)cc2F)cc1
InChIInChI=1S/C16H15ClFN3O2S/c1-23-12-5-2-10(3-6-12)9-19-16(24)21-20-15(22)13-7-4-11(17)8-14(13)18/h2-8H,9H2,1H3,(H,20,22)(H2,19,21,24)
InChIKeyGDMMENANFRZWAH-UHFFFAOYSA-N
XLogP2.80
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 52.80
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

1-[(2,5-dimethylbenzoyl)amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9478965
4-chloro-2-fluoro-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 26024473
1-[(3-chloro-4-fluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 3854611
2,4-dichloro-N-[(4-methoxyphenyl)methyl]benzamide
CID 779696
1-[[2-(3-chlorophenoxy)acetyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9478901
1-[(4-chloro-2-methylphenyl)methyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 74227845
1-[[4-(methoxymethyl)benzoyl]amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8637730
1-[(4-chloro-2-nitrobenzoyl)amino]-3-[(4-fluorophenyl)methyl]thiourea
CID 8941766
2-fluoro-N-[(4-fluorophenyl)methyl]-4-methoxybenzamide
CID 30691396
1-(4-chloro-2-fluorophenyl)-2-(4-methoxyphenyl)ethanone
CID 61055289
1-(2-methoxyethyl)-3-[(4-methoxyphenyl)methylcarbamothioylamino]thiourea
CID 8654299
1-[(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 26858237

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-fluorobenzoyl)amino]-3-[(4-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-[(4-chloro-2-fluorobenzoyl)amino]-3-[(4-methoxyphenyl)methyl]thiourea (CID 9086011) is 1-[(4-chloro-2-fluorobenzoyl)amino]-3-[(4-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-[(4-chloro-2-fluorobenzoyl)amino]-3-[(4-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-[(4-chloro-2-fluorobenzoyl)amino]-3-[(4-methoxyphenyl)methyl]thiourea is COc1ccc(CNC(=S)NNC(=O)c2ccc(Cl)cc2F)cc1.
What is the InChIKey of 1-[(4-chloro-2-fluorobenzoyl)amino]-3-[(4-methoxyphenyl)methyl]thiourea?
The InChIKey is GDMMENANFRZWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN3O2S/c1-23-12-5-2-10(3-6-12)9-19-16(24)21-20-15(22)13-7-4-11(17)8-14(13)18/h2-8H,9H2,1H3,(H,20,22)(H2,19,21,24).
What are the key properties of 1-[(4-chloro-2-fluorobenzoyl)amino]-3-[(4-methoxyphenyl)methyl]thiourea?
1-[(4-chloro-2-fluorobenzoyl)amino]-3-[(4-methoxyphenyl)methyl]thiourea has a molecular weight of 367.83 g/mol, XLogP of 2.80, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-fluorobenzoyl)amino]-3-[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 9086011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).