1-[(2-chloro-4-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)thiourea

C15H13Cl2FN2OS — CID 3687163

IUPAC1-[(2-chloro-4-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)thiourea
SMILESCOc1ccc(Cl)cc1NC(=S)NCc1ccc(F)cc1Cl
InChIInChI=1S/C15H13Cl2FN2OS/c1-21-14-5-3-10(16)6-13(14)20-15(22)19-8-9-2-4-11(18)7-12(9)17/h2-7H,8H2,1H3,(H2,19,20,22)
InChIKeyBTRHRCSTJSWRJH-UHFFFAOYSA-N
MW359.25 g/mol
LogP4.63
Rot. Bonds4

About 1-[(2-chloro-4-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)thiourea

1-[(2-chloro-4-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)thiourea (PubChem CID 3687163) has the molecular formula C15H13Cl2FN2OS and a molecular weight of 359.25 g/mol. Its IUPAC name is 1-[(2-chloro-4-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(2-chloro-4-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)thiourea
PubChem CID3687163
Molecular FormulaC15H13Cl2FN2OS
Molecular Weight359.25 g/mol
Exact Mass358.01
IUPAC Name1-[(2-chloro-4-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)thiourea
SMILESCOc1ccc(Cl)cc1NC(=S)NCc1ccc(F)cc1Cl
InChIInChI=1S/C15H13Cl2FN2OS/c1-21-14-5-3-10(16)6-13(14)20-15(22)19-8-9-2-4-11(18)7-12(9)17/h2-7H,8H2,1H3,(H2,19,20,22)
InChIKeyBTRHRCSTJSWRJH-UHFFFAOYSA-N
XLogP4.63
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 54.63
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-[(3-chloro-4-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)thiourea
CID 3254849
1-(5-chloro-2-methoxyphenyl)-3-[(4-chlorophenyl)methyl]thiourea
CID 17297940
1-[(2-chloro-4-fluorophenyl)methyl]-3-[(2,4-dichlorophenyl)methyl]thiourea
CID 3574054
1-(5-chloro-2-methoxyphenyl)-3-[(2,4-difluorophenyl)carbamothioylamino]urea
CID 17378277
1-(5-chloro-2-methoxyphenyl)-3-[(5-methylfuran-2-yl)methyl]thiourea
CID 3793426
N-[(2-chloro-4-fluorophenyl)methyl]-2-methoxy-5-methylaniline
CID 29034748
1-[(2-chloro-4-fluorophenyl)methyl]-3-[2-(4-chlorophenyl)ethyl]thiourea
CID 3799200
1-(2-chloro-4-fluorophenyl)-3-(2,5-dimethoxyphenyl)thiourea
CID 53489315
2-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-4-fluoroaniline
CID 43410815
1-(2,4-difluorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]thiourea
CID 17297638
N-[(2,4-dichlorophenyl)methyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 9045958
methyl 6-[(5-chloro-2-methoxyphenyl)carbamothioylamino]hexanoate
CID 3381039

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)thiourea?
The IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)thiourea (CID 3687163) is 1-[(2-chloro-4-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[(2-chloro-4-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)thiourea?
The canonical SMILES for 1-[(2-chloro-4-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)thiourea is COc1ccc(Cl)cc1NC(=S)NCc1ccc(F)cc1Cl.
What is the InChIKey of 1-[(2-chloro-4-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)thiourea?
The InChIKey is BTRHRCSTJSWRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2FN2OS/c1-21-14-5-3-10(16)6-13(14)20-15(22)19-8-9-2-4-11(18)7-12(9)17/h2-7H,8H2,1H3,(H2,19,20,22).
What are the key properties of 1-[(2-chloro-4-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)thiourea?
1-[(2-chloro-4-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)thiourea has a molecular weight of 359.25 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)thiourea is sourced from PubChem (CID 3687163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).