1-[2-(azepan-1-yl)-2-methylpropyl]-3-(3-chloro-4-fluorophenyl)thiourea

C17H25ClFN3S — CID 21008709

IUPAC1-[2-(azepan-1-yl)-2-methylpropyl]-3-(3-chloro-4-fluorophenyl)thiourea
SMILESCC(C)(CNC(=S)Nc1ccc(F)c(Cl)c1)N1CCCCCC1
InChIInChI=1S/C17H25ClFN3S/c1-17(2,22-9-5-3-4-6-10-22)12-20-16(23)21-13-7-8-15(19)14(18)11-13/h7-8,11H,3-6,9-10,12H2,1-2H3,(H2,20,21,23)
InChIKeyWJRPHLALWRZYKJ-UHFFFAOYSA-N
MW357.93 g/mol
LogP4.42
Rot. Bonds4

About 1-[2-(azepan-1-yl)-2-methylpropyl]-3-(3-chloro-4-fluorophenyl)thiourea

1-[2-(azepan-1-yl)-2-methylpropyl]-3-(3-chloro-4-fluorophenyl)thiourea (PubChem CID 21008709) has the molecular formula C17H25ClFN3S and a molecular weight of 357.93 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)-2-methylpropyl]-3-(3-chloro-4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)-2-methylpropyl]-3-(3-chloro-4-fluorophenyl)thiourea
PubChem CID21008709
Molecular FormulaC17H25ClFN3S
Molecular Weight357.93 g/mol
Exact Mass357.14
IUPAC Name1-[2-(azepan-1-yl)-2-methylpropyl]-3-(3-chloro-4-fluorophenyl)thiourea
SMILESCC(C)(CNC(=S)Nc1ccc(F)c(Cl)c1)N1CCCCCC1
InChIInChI=1S/C17H25ClFN3S/c1-17(2,22-9-5-3-4-6-10-22)12-20-16(23)21-13-7-8-15(19)14(18)11-13/h7-8,11H,3-6,9-10,12H2,1-2H3,(H2,20,21,23)
InChIKeyWJRPHLALWRZYKJ-UHFFFAOYSA-N
XLogP4.42
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.93
LogP ≤ 54.42
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)-3-propylthiourea
CID 8618876
1-(3-chloro-4-fluorophenyl)-3-(1,3-dihydroxy-2-methylpropan-2-yl)thiourea
CID 2804702
1-(3-chloro-4-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea
CID 8788006
1-(3,4-dichlorophenyl)-3-(2,2-dimethylpropyl)thiourea
CID 54758020
1-(3-chloro-4-fluorophenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100725531
1-(3-chloro-4-fluorophenyl)-3-nonylthiourea
CID 19651101
1-(3-chloro-4-fluorophenyl)-3-hexylthiourea
CID 19650769
1-(3-chloro-4-fluorophenyl)-3-cycloheptylthiourea
CID 8669396
1-(3-chloro-4-fluorophenyl)-3-[3-[(3S)-3-methylpiperidin-1-yl]propyl]thiourea
CID 100739204
1-(3-chloro-4-fluorophenyl)-3-[3-(3-methylpiperidin-1-yl)propyl]thiourea
CID 133216819
1-(3-chloro-4-fluorophenyl)-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]thiourea
CID 55639574
N-(3-chloro-4-fluorophenyl)piperidine-1-carboxamide
CID 108987923

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)-2-methylpropyl]-3-(3-chloro-4-fluorophenyl)thiourea?
The IUPAC name of 1-[2-(azepan-1-yl)-2-methylpropyl]-3-(3-chloro-4-fluorophenyl)thiourea (CID 21008709) is 1-[2-(azepan-1-yl)-2-methylpropyl]-3-(3-chloro-4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[2-(azepan-1-yl)-2-methylpropyl]-3-(3-chloro-4-fluorophenyl)thiourea?
The canonical SMILES for 1-[2-(azepan-1-yl)-2-methylpropyl]-3-(3-chloro-4-fluorophenyl)thiourea is CC(C)(CNC(=S)Nc1ccc(F)c(Cl)c1)N1CCCCCC1.
What is the InChIKey of 1-[2-(azepan-1-yl)-2-methylpropyl]-3-(3-chloro-4-fluorophenyl)thiourea?
The InChIKey is WJRPHLALWRZYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClFN3S/c1-17(2,22-9-5-3-4-6-10-22)12-20-16(23)21-13-7-8-15(19)14(18)11-13/h7-8,11H,3-6,9-10,12H2,1-2H3,(H2,20,21,23).
What are the key properties of 1-[2-(azepan-1-yl)-2-methylpropyl]-3-(3-chloro-4-fluorophenyl)thiourea?
1-[2-(azepan-1-yl)-2-methylpropyl]-3-(3-chloro-4-fluorophenyl)thiourea has a molecular weight of 357.93 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)-2-methylpropyl]-3-(3-chloro-4-fluorophenyl)thiourea is sourced from PubChem (CID 21008709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).