1-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(2,4-difluorophenyl)thiourea

C16H15ClF2N2S2 — CID 100588677

IUPAC1-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(2,4-difluorophenyl)thiourea
SMILESFc1ccc(NC(=S)NCCSCc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C16H15ClF2N2S2/c17-12-3-1-11(2-4-12)10-23-8-7-20-16(22)21-15-6-5-13(18)9-14(15)19/h1-6,9H,7-8,10H2,(H2,20,21,22)
InChIKeyKHXWZAQTCKHVQW-UHFFFAOYSA-N
MW372.89 g/mol
LogP4.84
Rot. Bonds6

About 1-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(2,4-difluorophenyl)thiourea

1-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(2,4-difluorophenyl)thiourea (PubChem CID 100588677) has the molecular formula C16H15ClF2N2S2 and a molecular weight of 372.89 g/mol. Its IUPAC name is 1-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(2,4-difluorophenyl)thiourea.

Molecular Properties

Compound Name1-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(2,4-difluorophenyl)thiourea
PubChem CID100588677
Molecular FormulaC16H15ClF2N2S2
Molecular Weight372.89 g/mol
Exact Mass372.03
IUPAC Name1-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(2,4-difluorophenyl)thiourea
SMILESFc1ccc(NC(=S)NCCSCc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C16H15ClF2N2S2/c17-12-3-1-11(2-4-12)10-23-8-7-20-16(22)21-15-6-5-13(18)9-14(15)19/h1-6,9H,7-8,10H2,(H2,20,21,22)
InChIKeyKHXWZAQTCKHVQW-UHFFFAOYSA-N
XLogP4.84
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.89
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2,4-difluorophenyl)thiourea
CID 92541328
1-(3-chloro-4-fluorophenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea
CID 100698848
1-(2-chlorophenyl)-3-[3-[(4-chlorophenyl)methylsulfanyl]propyl]thiourea
CID 100696342
methyl 3-[2-[(4-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]-4-methylbenzoate
CID 100588652
1-[(3,4-dichlorophenyl)methyl]-3-(2,4-difluorophenyl)thiourea
CID 19649393
1-(2-benzylsulfanylethyl)-3-[2-(4-chlorophenyl)ethyl]thiourea
CID 3867634
N-[2-(4-chlorophenyl)ethyl]-N'-(2,4-difluorophenyl)oxamide
CID 7541504
1-(2,4-difluorophenyl)-3-hexylthiourea
CID 19650768
1-(2,4-difluorophenyl)-3-octylthiourea
CID 19651018
1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(2-fluorophenyl)thiourea
CID 100605542
1-(2-bromo-4-fluorophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea
CID 3713412
1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-(2,4-dimethylphenyl)thiourea
CID 100598919

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(2,4-difluorophenyl)thiourea?
The IUPAC name of 1-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(2,4-difluorophenyl)thiourea (CID 100588677) is 1-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(2,4-difluorophenyl)thiourea.
What is the SMILES notation for 1-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(2,4-difluorophenyl)thiourea?
The canonical SMILES for 1-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(2,4-difluorophenyl)thiourea is Fc1ccc(NC(=S)NCCSCc2ccc(Cl)cc2)c(F)c1.
What is the InChIKey of 1-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(2,4-difluorophenyl)thiourea?
The InChIKey is KHXWZAQTCKHVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF2N2S2/c17-12-3-1-11(2-4-12)10-23-8-7-20-16(22)21-15-6-5-13(18)9-14(15)19/h1-6,9H,7-8,10H2,(H2,20,21,22).
What are the key properties of 1-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(2,4-difluorophenyl)thiourea?
1-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(2,4-difluorophenyl)thiourea has a molecular weight of 372.89 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(2,4-difluorophenyl)thiourea is sourced from PubChem (CID 100588677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).