1-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-[(4-chlorophenyl)methyl]thiourea

C17H16Cl2FN3OS2 — CID 17373191

IUPAC1-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-[(4-chlorophenyl)methyl]thiourea
SMILESO=C(CSCc1ccc(F)cc1Cl)NNC(=S)NCc1ccc(Cl)cc1
InChIInChI=1S/C17H16Cl2FN3OS2/c18-13-4-1-11(2-5-13)8-21-17(25)23-22-16(24)10-26-9-12-3-6-14(20)7-15(12)19/h1-7H,8-10H2,(H,22,24)(H2,21,23,25)
InChIKeyXNLUSDYWIMZILK-UHFFFAOYSA-N
MW432.37 g/mol
LogP4.06
Rot. Bonds6

About 1-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-[(4-chlorophenyl)methyl]thiourea

1-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-[(4-chlorophenyl)methyl]thiourea (PubChem CID 17373191) has the molecular formula C17H16Cl2FN3OS2 and a molecular weight of 432.37 g/mol. Its IUPAC name is 1-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-[(4-chlorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-[(4-chlorophenyl)methyl]thiourea
PubChem CID17373191
Molecular FormulaC17H16Cl2FN3OS2
Molecular Weight432.37 g/mol
Exact Mass431.01
IUPAC Name1-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-[(4-chlorophenyl)methyl]thiourea
SMILESO=C(CSCc1ccc(F)cc1Cl)NNC(=S)NCc1ccc(Cl)cc1
InChIInChI=1S/C17H16Cl2FN3OS2/c18-13-4-1-11(2-5-13)8-21-17(25)23-22-16(24)10-26-9-12-3-6-14(20)7-15(12)19/h1-7H,8-10H2,(H,22,24)(H2,21,23,25)
InChIKeyXNLUSDYWIMZILK-UHFFFAOYSA-N
XLogP4.06
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.37
LogP ≤ 54.06
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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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-[(4-chlorophenyl)methyl]thiourea?
The IUPAC name of 1-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-[(4-chlorophenyl)methyl]thiourea (CID 17373191) is 1-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-[(4-chlorophenyl)methyl]thiourea.
What is the SMILES notation for 1-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-[(4-chlorophenyl)methyl]thiourea?
The canonical SMILES for 1-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-[(4-chlorophenyl)methyl]thiourea is O=C(CSCc1ccc(F)cc1Cl)NNC(=S)NCc1ccc(Cl)cc1.
What is the InChIKey of 1-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-[(4-chlorophenyl)methyl]thiourea?
The InChIKey is XNLUSDYWIMZILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2FN3OS2/c18-13-4-1-11(2-5-13)8-21-17(25)23-22-16(24)10-26-9-12-3-6-14(20)7-15(12)19/h1-7H,8-10H2,(H,22,24)(H2,21,23,25).
What are the key properties of 1-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-[(4-chlorophenyl)methyl]thiourea?
1-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-[(4-chlorophenyl)methyl]thiourea has a molecular weight of 432.37 g/mol, XLogP of 4.06, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]acetyl]amino]-3-[(4-chlorophenyl)methyl]thiourea is sourced from PubChem (CID 17373191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).