1-[3-(azepan-1-yl)propyl]-3-(2,4-dimethoxyphenyl)thiourea

C18H29N3O2S — CID 100616341

IUPAC1-[3-(azepan-1-yl)propyl]-3-(2,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NCCCN2CCCCCC2)c(OC)c1
InChIInChI=1S/C18H29N3O2S/c1-22-15-8-9-16(17(14-15)23-2)20-18(24)19-10-7-13-21-11-5-3-4-6-12-21/h8-9,14H,3-7,10-13H2,1-2H3,(H2,19,20,24)
InChIKeyQSHLQBGFAAMZRI-UHFFFAOYSA-N
MW351.52 g/mol
LogP3.26
Rot. Bonds7

About 1-[3-(azepan-1-yl)propyl]-3-(2,4-dimethoxyphenyl)thiourea

1-[3-(azepan-1-yl)propyl]-3-(2,4-dimethoxyphenyl)thiourea (PubChem CID 100616341) has the molecular formula C18H29N3O2S and a molecular weight of 351.52 g/mol. Its IUPAC name is 1-[3-(azepan-1-yl)propyl]-3-(2,4-dimethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[3-(azepan-1-yl)propyl]-3-(2,4-dimethoxyphenyl)thiourea
PubChem CID100616341
Molecular FormulaC18H29N3O2S
Molecular Weight351.52 g/mol
Exact Mass351.20
IUPAC Name1-[3-(azepan-1-yl)propyl]-3-(2,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NCCCN2CCCCCC2)c(OC)c1
InChIInChI=1S/C18H29N3O2S/c1-22-15-8-9-16(17(14-15)23-2)20-18(24)19-10-7-13-21-11-5-3-4-6-12-21/h8-9,14H,3-7,10-13H2,1-2H3,(H2,19,20,24)
InChIKeyQSHLQBGFAAMZRI-UHFFFAOYSA-N
XLogP3.26
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2,4-dimethoxy-N-(3-piperidin-1-ylpropyl)aniline
CID 82093801
1-(2,4-dimethoxyphenyl)-3-undecylthiourea
CID 19651293
1-(2,4-dimethoxyphenyl)-3-octylthiourea
CID 4299563
1-(2,4-dimethoxyphenyl)-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea
CID 19334388
N'-(2,4-dimethoxyphenyl)-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]oxamide
CID 42390322
3-(azepan-1-yl)-N-(2,4-dimethoxyphenyl)propanamide;hydrochloride
CID 2901116
1-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(2,4-dimethoxyphenyl)thiourea
CID 19573041
N'-(2,4-dimethoxyphenyl)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]oxamide
CID 42389638
1-[3-(4-cyclohexylpiperazin-1-yl)propyl]-3-(4-methoxyphenyl)thiourea
CID 12005199
N-[3-(azepan-1-yl)propyl]-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 76858477
N-[3-[4-(azepan-1-yl)phenyl]propyl]-N'-(2,4-dimethoxyphenyl)oxamide
CID 16891910
1-(4-methoxy-2-piperidin-1-ylsulfonylphenyl)-3-(2-morpholin-4-ylethyl)thiourea
CID 23963884

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepan-1-yl)propyl]-3-(2,4-dimethoxyphenyl)thiourea?
The IUPAC name of 1-[3-(azepan-1-yl)propyl]-3-(2,4-dimethoxyphenyl)thiourea (CID 100616341) is 1-[3-(azepan-1-yl)propyl]-3-(2,4-dimethoxyphenyl)thiourea.
What is the SMILES notation for 1-[3-(azepan-1-yl)propyl]-3-(2,4-dimethoxyphenyl)thiourea?
The canonical SMILES for 1-[3-(azepan-1-yl)propyl]-3-(2,4-dimethoxyphenyl)thiourea is COc1ccc(NC(=S)NCCCN2CCCCCC2)c(OC)c1.
What is the InChIKey of 1-[3-(azepan-1-yl)propyl]-3-(2,4-dimethoxyphenyl)thiourea?
The InChIKey is QSHLQBGFAAMZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2S/c1-22-15-8-9-16(17(14-15)23-2)20-18(24)19-10-7-13-21-11-5-3-4-6-12-21/h8-9,14H,3-7,10-13H2,1-2H3,(H2,19,20,24).
What are the key properties of 1-[3-(azepan-1-yl)propyl]-3-(2,4-dimethoxyphenyl)thiourea?
1-[3-(azepan-1-yl)propyl]-3-(2,4-dimethoxyphenyl)thiourea has a molecular weight of 351.52 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azepan-1-yl)propyl]-3-(2,4-dimethoxyphenyl)thiourea is sourced from PubChem (CID 100616341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).