1-(4-chlorophenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea

C17H18ClFN2S2 — CID 100697448

IUPAC1-(4-chlorophenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea
SMILESFc1ccccc1CSCCCNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H18ClFN2S2/c18-14-6-8-15(9-7-14)21-17(22)20-10-3-11-23-12-13-4-1-2-5-16(13)19/h1-2,4-9H,3,10-12H2,(H2,20,21,22)
InChIKeyCRXHRCFNHOBFLH-UHFFFAOYSA-N
MW368.93 g/mol
LogP5.09
Rot. Bonds7

About 1-(4-chlorophenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea

1-(4-chlorophenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea (PubChem CID 100697448) has the molecular formula C17H18ClFN2S2 and a molecular weight of 368.93 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea
PubChem CID100697448
Molecular FormulaC17H18ClFN2S2
Molecular Weight368.93 g/mol
Exact Mass368.06
IUPAC Name1-(4-chlorophenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea
SMILESFc1ccccc1CSCCCNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H18ClFN2S2/c18-14-6-8-15(9-7-14)21-17(22)20-10-3-11-23-12-13-4-1-2-5-16(13)19/h1-2,4-9H,3,10-12H2,(H2,20,21,22)
InChIKeyCRXHRCFNHOBFLH-UHFFFAOYSA-N
XLogP5.09
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.93
LogP ≤ 55.09
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-[(2-fluorophenyl)methylsulfanyl]propyl]-3-pyridin-3-ylthiourea
CID 100698285
methyl 2-chloro-5-[3-[(2-fluorophenyl)methylsulfanyl]propylcarbamothioylamino]benzoate
CID 100697885
1-(3,4-dimethoxyphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea
CID 100697573
1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(4-methylphenyl)thiourea
CID 100696249
1-(1,3-benzodioxol-5-yl)-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]thiourea
CID 100621618
1-(3-chloro-4-fluorophenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea
CID 100698848
1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 100622585
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea
CID 100698016
1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(4-ethoxyphenyl)thiourea
CID 100696465
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
1-(4-chlorophenyl)-3-[3-(2-methoxyphenyl)propyl]thiourea
CID 100674620

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea (CID 100697448) is 1-(4-chlorophenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea is Fc1ccccc1CSCCCNC(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea?
The InChIKey is CRXHRCFNHOBFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN2S2/c18-14-6-8-15(9-7-14)21-17(22)20-10-3-11-23-12-13-4-1-2-5-16(13)19/h1-2,4-9H,3,10-12H2,(H2,20,21,22).
What are the key properties of 1-(4-chlorophenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea?
1-(4-chlorophenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea has a molecular weight of 368.93 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea is sourced from PubChem (CID 100697448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).