1-[3-(azepan-1-yl)propyl]-3-(4-methylphenyl)thiourea

C17H27N3S — CID 94876840

IUPAC1-[3-(azepan-1-yl)propyl]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NCCCN2CCCCCC2)cc1
InChIInChI=1S/C17H27N3S/c1-15-7-9-16(10-8-15)19-17(21)18-11-6-14-20-12-4-2-3-5-13-20/h7-10H,2-6,11-14H2,1H3,(H2,18,19,21)
InChIKeyAGTARFMCLKUNCV-UHFFFAOYSA-N
MW305.49 g/mol
LogP3.55
Rot. Bonds5

About 1-[3-(azepan-1-yl)propyl]-3-(4-methylphenyl)thiourea

1-[3-(azepan-1-yl)propyl]-3-(4-methylphenyl)thiourea (PubChem CID 94876840) has the molecular formula C17H27N3S and a molecular weight of 305.49 g/mol. Its IUPAC name is 1-[3-(azepan-1-yl)propyl]-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[3-(azepan-1-yl)propyl]-3-(4-methylphenyl)thiourea
PubChem CID94876840
Molecular FormulaC17H27N3S
Molecular Weight305.49 g/mol
Exact Mass305.19
IUPAC Name1-[3-(azepan-1-yl)propyl]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NCCCN2CCCCCC2)cc1
InChIInChI=1S/C17H27N3S/c1-15-7-9-16(10-8-15)19-17(21)18-11-6-14-20-12-4-2-3-5-13-20/h7-10H,2-6,11-14H2,1H3,(H2,18,19,21)
InChIKeyAGTARFMCLKUNCV-UHFFFAOYSA-N
XLogP3.55
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.49
LogP ≤ 53.55
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-(azepan-1-yl)propyl]-3-(4-bromo-3-methylphenyl)thiourea
CID 100616502
N,N-dimethyl-4-(3-piperidin-1-ylpropylcarbamothioylamino)benzamide
CID 100621294
1-[4-(cyanomethyl)phenyl]-3-(3-pyrrolidin-1-ylpropyl)thiourea
CID 100630399
1-[3-(azepan-1-yl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100616574
methyl 2-chloro-5-(3-piperidin-1-ylpropylcarbamothioylamino)benzoate
CID 100620923
1-(4-chlorophenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]thiourea
CID 17382313
1-(4-methyl-2-pyridinyl)-3-(3-pyrrolidin-1-ylpropyl)thiourea
CID 100631270
1-(1,3-benzodioxol-5-yl)-3-(3-pyrrolidin-1-ylpropyl)thiourea
CID 100630376
1-(3-methyl-2-pyridinyl)-3-(3-piperidin-1-ylpropyl)thiourea
CID 100621309
1-[3-(azepan-1-yl)propyl]-3-(3-ethoxyphenyl)thiourea
CID 100616869
1-(4-bromophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea
CID 100631402
1-[3-(2,3-dihydroindol-1-yl)propyl]-3-(4-methylphenyl)thiourea
CID 100678157

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepan-1-yl)propyl]-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-[3-(azepan-1-yl)propyl]-3-(4-methylphenyl)thiourea (CID 94876840) is 1-[3-(azepan-1-yl)propyl]-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-[3-(azepan-1-yl)propyl]-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-[3-(azepan-1-yl)propyl]-3-(4-methylphenyl)thiourea is Cc1ccc(NC(=S)NCCCN2CCCCCC2)cc1.
What is the InChIKey of 1-[3-(azepan-1-yl)propyl]-3-(4-methylphenyl)thiourea?
The InChIKey is AGTARFMCLKUNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3S/c1-15-7-9-16(10-8-15)19-17(21)18-11-6-14-20-12-4-2-3-5-13-20/h7-10H,2-6,11-14H2,1H3,(H2,18,19,21).
What are the key properties of 1-[3-(azepan-1-yl)propyl]-3-(4-methylphenyl)thiourea?
1-[3-(azepan-1-yl)propyl]-3-(4-methylphenyl)thiourea has a molecular weight of 305.49 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azepan-1-yl)propyl]-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 94876840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).