1-(5-chloro-2-methylphenyl)-3-[4-(difluoromethoxy)-2-methylphenyl]thiourea

C16H15ClF2N2OS — CID 1298134

IUPAC1-(5-chloro-2-methylphenyl)-3-[4-(difluoromethoxy)-2-methylphenyl]thiourea
SMILESCc1cc(OC(F)F)ccc1NC(=S)Nc1cc(Cl)ccc1C
InChIInChI=1S/C16H15ClF2N2OS/c1-9-3-4-11(17)8-14(9)21-16(23)20-13-6-5-12(7-10(13)2)22-15(18)19/h3-8,15H,1-2H3,(H2,20,21,23)
InChIKeyCZSQFHSPHWYEQQ-UHFFFAOYSA-N
MW356.83 g/mol
LogP5.37
Rot. Bonds4

About 1-(5-chloro-2-methylphenyl)-3-[4-(difluoromethoxy)-2-methylphenyl]thiourea

1-(5-chloro-2-methylphenyl)-3-[4-(difluoromethoxy)-2-methylphenyl]thiourea (PubChem CID 1298134) has the molecular formula C16H15ClF2N2OS and a molecular weight of 356.83 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-3-[4-(difluoromethoxy)-2-methylphenyl]thiourea.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-3-[4-(difluoromethoxy)-2-methylphenyl]thiourea
PubChem CID1298134
Molecular FormulaC16H15ClF2N2OS
Molecular Weight356.83 g/mol
Exact Mass356.06
IUPAC Name1-(5-chloro-2-methylphenyl)-3-[4-(difluoromethoxy)-2-methylphenyl]thiourea
SMILESCc1cc(OC(F)F)ccc1NC(=S)Nc1cc(Cl)ccc1C
InChIInChI=1S/C16H15ClF2N2OS/c1-9-3-4-11(17)8-14(9)21-16(23)20-13-6-5-12(7-10(13)2)22-15(18)19/h3-8,15H,1-2H3,(H2,20,21,23)
InChIKeyCZSQFHSPHWYEQQ-UHFFFAOYSA-N
XLogP5.37
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.83
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-3-[4-(difluoromethoxy)-2-methylphenyl]thiourea?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-3-[4-(difluoromethoxy)-2-methylphenyl]thiourea (CID 1298134) is 1-(5-chloro-2-methylphenyl)-3-[4-(difluoromethoxy)-2-methylphenyl]thiourea.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-3-[4-(difluoromethoxy)-2-methylphenyl]thiourea?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-3-[4-(difluoromethoxy)-2-methylphenyl]thiourea is Cc1cc(OC(F)F)ccc1NC(=S)Nc1cc(Cl)ccc1C.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-3-[4-(difluoromethoxy)-2-methylphenyl]thiourea?
The InChIKey is CZSQFHSPHWYEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF2N2OS/c1-9-3-4-11(17)8-14(9)21-16(23)20-13-6-5-12(7-10(13)2)22-15(18)19/h3-8,15H,1-2H3,(H2,20,21,23).
What are the key properties of 1-(5-chloro-2-methylphenyl)-3-[4-(difluoromethoxy)-2-methylphenyl]thiourea?
1-(5-chloro-2-methylphenyl)-3-[4-(difluoromethoxy)-2-methylphenyl]thiourea has a molecular weight of 356.83 g/mol, XLogP of 5.37, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-3-[4-(difluoromethoxy)-2-methylphenyl]thiourea is sourced from PubChem (CID 1298134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).