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

C15H13ClF2N2OS — CID 17298126

IUPAC1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2ccc(OC(F)F)c(Cl)c2)cc1
InChIInChI=1S/C15H13ClF2N2OS/c1-9-2-4-10(5-3-9)19-15(22)20-11-6-7-13(12(16)8-11)21-14(17)18/h2-8,14H,1H3,(H2,19,20,22)
InChIKeyONXSVXLCXBNRAS-UHFFFAOYSA-N
MW342.80 g/mol
LogP5.06
Rot. Bonds4

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

1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(4-methylphenyl)thiourea (PubChem CID 17298126) has the molecular formula C15H13ClF2N2OS and a molecular weight of 342.80 g/mol. Its IUPAC name is 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(4-methylphenyl)thiourea
PubChem CID17298126
Molecular FormulaC15H13ClF2N2OS
Molecular Weight342.80 g/mol
Exact Mass342.04
IUPAC Name1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2ccc(OC(F)F)c(Cl)c2)cc1
InChIInChI=1S/C15H13ClF2N2OS/c1-9-2-4-10(5-3-9)19-15(22)20-11-6-7-13(12(16)8-11)21-14(17)18/h2-8,14H,1H3,(H2,19,20,22)
InChIKeyONXSVXLCXBNRAS-UHFFFAOYSA-N
XLogP5.06
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.80
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-butylphenyl)-3-[3-chloro-4-(difluoromethoxy)phenyl]thiourea
CID 2621244
1-[3-chloro-4-(difluoromethoxy)phenyl]-3-prop-2-enylthiourea
CID 2170795
1-[2-(difluoromethoxy)-5-methylphenyl]-3-(4-propan-2-ylphenyl)thiourea
CID 19688041
ethyl N-[3-chloro-4-(difluoromethoxy)phenyl]carbamate
CID 60637785
N-[3-chloro-4-(difluoromethoxy)phenyl]-2,2-difluoroacetamide
CID 113218222
1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 2207233
N-[3-chloro-4-(difluoromethoxy)phenyl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 19510356
methyl 2-[[3-chloro-4-(difluoromethoxy)phenyl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 2211597
2-chloro-N-[3-chloro-4-(difluoromethoxy)phenyl]acetamide
CID 4885557
1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(3,4-dimethoxyphenyl)urea
CID 1297847
N-[4-[(4-butan-2-yloxy-3-chlorophenyl)carbamothioylamino]phenyl]acetamide
CID 15954864
1-[2-(difluoromethoxy)-4-methylphenyl]-3-(4-ethoxyphenyl)thiourea
CID 2955213

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(4-methylphenyl)thiourea (CID 17298126) is 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(4-methylphenyl)thiourea is Cc1ccc(NC(=S)Nc2ccc(OC(F)F)c(Cl)c2)cc1.
What is the InChIKey of 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(4-methylphenyl)thiourea?
The InChIKey is ONXSVXLCXBNRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF2N2OS/c1-9-2-4-10(5-3-9)19-15(22)20-11-6-7-13(12(16)8-11)21-14(17)18/h2-8,14H,1H3,(H2,19,20,22).
What are the key properties of 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(4-methylphenyl)thiourea?
1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(4-methylphenyl)thiourea has a molecular weight of 342.80 g/mol, XLogP of 5.06, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 17298126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).