1-(3-chloro-4-fluorophenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea

C17H17ClF2N2S2 — CID 100698848

IUPAC1-(3-chloro-4-fluorophenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea
SMILESFc1ccc(CSCCCNC(=S)Nc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C17H17ClF2N2S2/c18-15-10-14(6-7-16(15)20)22-17(23)21-8-1-9-24-11-12-2-4-13(19)5-3-12/h2-7,10H,1,8-9,11H2,(H2,21,22,23)
InChIKeyLNBKVZRCHITLEV-UHFFFAOYSA-N
MW386.92 g/mol
LogP5.23
Rot. Bonds7

About 1-(3-chloro-4-fluorophenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea

1-(3-chloro-4-fluorophenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea (PubChem CID 100698848) has the molecular formula C17H17ClF2N2S2 and a molecular weight of 386.92 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea
PubChem CID100698848
Molecular FormulaC17H17ClF2N2S2
Molecular Weight386.92 g/mol
Exact Mass386.05
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea
SMILESFc1ccc(CSCCCNC(=S)Nc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C17H17ClF2N2S2/c18-15-10-14(6-7-16(15)20)22-17(23)21-8-1-9-24-11-12-2-4-13(19)5-3-12/h2-7,10H,1,8-9,11H2,(H2,21,22,23)
InChIKeyLNBKVZRCHITLEV-UHFFFAOYSA-N
XLogP5.23
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.92
LogP ≤ 55.23
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-(3-bromophenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea
CID 100698530
1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(4-methylphenyl)thiourea
CID 100696249
1-(3-chloro-4-fluorophenyl)-3-nonylthiourea
CID 19651101
1-(3-chloro-4-fluorophenyl)-3-hexylthiourea
CID 19650769
1-(3-chloro-4-fluorophenyl)-3-propylthiourea
CID 8618876
1-(3-ethoxyphenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea
CID 100699018
1-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(2,4-difluorophenyl)thiourea
CID 100588677
1-(4-chlorophenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea
CID 100697448
1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(4-ethoxyphenyl)thiourea
CID 100696465
1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(6-methoxy-3-pyridinyl)thiourea
CID 100697250
1-(2-chlorophenyl)-3-[3-[(4-chlorophenyl)methylsulfanyl]propyl]thiourea
CID 100696342
1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 100697010

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea (CID 100698848) is 1-(3-chloro-4-fluorophenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea is Fc1ccc(CSCCCNC(=S)Nc2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea?
The InChIKey is LNBKVZRCHITLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF2N2S2/c18-15-10-14(6-7-16(15)20)22-17(23)21-8-1-9-24-11-12-2-4-13(19)5-3-12/h2-7,10H,1,8-9,11H2,(H2,21,22,23).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea?
1-(3-chloro-4-fluorophenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea has a molecular weight of 386.92 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea is sourced from PubChem (CID 100698848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).