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

C17H26BrN3S — CID 100616502

IUPAC1-[3-(azepan-1-yl)propyl]-3-(4-bromo-3-methylphenyl)thiourea
SMILESCc1cc(NC(=S)NCCCN2CCCCCC2)ccc1Br
InChIInChI=1S/C17H26BrN3S/c1-14-13-15(7-8-16(14)18)20-17(22)19-9-6-12-21-10-4-2-3-5-11-21/h7-8,13H,2-6,9-12H2,1H3,(H2,19,20,22)
InChIKeySTVFRPRLWNVLQS-UHFFFAOYSA-N
MW384.39 g/mol
LogP4.31
Rot. Bonds5

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

1-[3-(azepan-1-yl)propyl]-3-(4-bromo-3-methylphenyl)thiourea (PubChem CID 100616502) has the molecular formula C17H26BrN3S and a molecular weight of 384.39 g/mol. Its IUPAC name is 1-[3-(azepan-1-yl)propyl]-3-(4-bromo-3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[3-(azepan-1-yl)propyl]-3-(4-bromo-3-methylphenyl)thiourea
PubChem CID100616502
Molecular FormulaC17H26BrN3S
Molecular Weight384.39 g/mol
Exact Mass383.10
IUPAC Name1-[3-(azepan-1-yl)propyl]-3-(4-bromo-3-methylphenyl)thiourea
SMILESCc1cc(NC(=S)NCCCN2CCCCCC2)ccc1Br
InChIInChI=1S/C17H26BrN3S/c1-14-13-15(7-8-16(14)18)20-17(22)19-9-6-12-21-10-4-2-3-5-11-21/h7-8,13H,2-6,9-12H2,1H3,(H2,19,20,22)
InChIKeySTVFRPRLWNVLQS-UHFFFAOYSA-N
XLogP4.31
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 54.31
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-(4-bromo-3-methylphenyl)-3-[3-[(3S)-3-methylpiperidin-1-yl]propyl]thiourea
CID 125048481
1-[3-(azepan-1-yl)propyl]-3-(4-methylphenyl)thiourea
CID 94876840
4-bromo-3-methyl-N-(3-piperidin-1-ylpropyl)benzamide
CID 115769516
methyl 2-chloro-5-(3-piperidin-1-ylpropylcarbamothioylamino)benzoate
CID 100620923
1-(1,3-benzodioxol-5-yl)-3-(3-pyrrolidin-1-ylpropyl)thiourea
CID 100630376
N,N-dimethyl-4-(3-piperidin-1-ylpropylcarbamothioylamino)benzamide
CID 100621294
1-[3-(azepan-1-yl)propyl]-3-(3-ethoxyphenyl)thiourea
CID 100616869
methyl 3-(3-piperidin-1-ylpropylcarbamothioylamino)benzoate
CID 100620973
1-(4-bromo-3-methylphenyl)-3-[3-(3-methylphenyl)propyl]thiourea
CID 100613394
1-[4-(cyanomethyl)phenyl]-3-(3-pyrrolidin-1-ylpropyl)thiourea
CID 100630399
1-(4-bromo-3-methylphenyl)-3-[3-(4-propan-2-ylphenyl)propyl]thiourea
CID 100756624
ethyl 4-[(4-bromo-3-methylphenyl)carbamothioylamino]butanoate
CID 3684881

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepan-1-yl)propyl]-3-(4-bromo-3-methylphenyl)thiourea?
The IUPAC name of 1-[3-(azepan-1-yl)propyl]-3-(4-bromo-3-methylphenyl)thiourea (CID 100616502) is 1-[3-(azepan-1-yl)propyl]-3-(4-bromo-3-methylphenyl)thiourea.
What is the SMILES notation for 1-[3-(azepan-1-yl)propyl]-3-(4-bromo-3-methylphenyl)thiourea?
The canonical SMILES for 1-[3-(azepan-1-yl)propyl]-3-(4-bromo-3-methylphenyl)thiourea is Cc1cc(NC(=S)NCCCN2CCCCCC2)ccc1Br.
What is the InChIKey of 1-[3-(azepan-1-yl)propyl]-3-(4-bromo-3-methylphenyl)thiourea?
The InChIKey is STVFRPRLWNVLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrN3S/c1-14-13-15(7-8-16(14)18)20-17(22)19-9-6-12-21-10-4-2-3-5-11-21/h7-8,13H,2-6,9-12H2,1H3,(H2,19,20,22).
What are the key properties of 1-[3-(azepan-1-yl)propyl]-3-(4-bromo-3-methylphenyl)thiourea?
1-[3-(azepan-1-yl)propyl]-3-(4-bromo-3-methylphenyl)thiourea has a molecular weight of 384.39 g/mol, XLogP of 4.31, 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-bromo-3-methylphenyl)thiourea is sourced from PubChem (CID 100616502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).