1-[2-(azepan-1-ium-1-yl)ethyl]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea

C21H30N3O2S+ — CID 4275858

IUPAC1-[2-(azepan-1-ium-1-yl)ethyl]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)N(CC[NH+]2CCCCCC2)Cc2ccco2)cc1
InChIInChI=1S/C21H29N3O2S/c1-25-19-10-8-18(9-11-19)22-21(27)24(17-20-7-6-16-26-20)15-14-23-12-4-2-3-5-13-23/h6-11,16H,2-5,12-15,17H2,1H3,(H,22,27)/p+1
InChIKeyWAEJDFICMZGGLU-UHFFFAOYSA-O
MW388.56 g/mol
LogP2.95
Rot. Bonds7

About 1-[2-(azepan-1-ium-1-yl)ethyl]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea

1-[2-(azepan-1-ium-1-yl)ethyl]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea (PubChem CID 4275858) has the molecular formula C21H30N3O2S+ and a molecular weight of 388.56 g/mol. Its IUPAC name is 1-[2-(azepan-1-ium-1-yl)ethyl]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[2-(azepan-1-ium-1-yl)ethyl]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea
PubChem CID4275858
Molecular FormulaC21H30N3O2S+
Molecular Weight388.56 g/mol
Exact Mass388.21
IUPAC Name1-[2-(azepan-1-ium-1-yl)ethyl]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)N(CC[NH+]2CCCCCC2)Cc2ccco2)cc1
InChIInChI=1S/C21H29N3O2S/c1-25-19-10-8-18(9-11-19)22-21(27)24(17-20-7-6-16-26-20)15-14-23-12-4-2-3-5-13-23/h6-11,16H,2-5,12-15,17H2,1H3,(H,22,27)/p+1
InChIKeyWAEJDFICMZGGLU-UHFFFAOYSA-O
XLogP2.95
TPSA42.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-1-(2-piperidin-1-ium-1-ylethyl)thiourea
CID 4164305
3-(4-methoxyphenyl)-1-(3-piperidin-1-ium-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4080890
1-[(4-tert-butylphenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea
CID 4061729
3-(4-ethoxyphenyl)-1,1-bis(furan-2-ylmethyl)thiourea
CID 4122094
1-[2-(azepan-1-ium-1-yl)ethyl]-3-(2-ethyl-6-methylphenyl)-1-(furan-2-ylmethyl)thiourea
CID 4097993
3-(4-chloro-2-methoxy-5-methylphenyl)-1-(furan-2-ylmethyl)-1-(3-piperidin-1-ium-1-ylpropyl)thiourea
CID 3442996
1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-1-(1-propan-2-ylpiperidin-4-yl)thiourea
CID 3711054
1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-phenylthiourea
CID 4612091
3-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)-1-[3-(3-methylpiperidin-1-ium-1-yl)propyl]thiourea
CID 4257416
1-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methoxyphenyl)thiourea
CID 2440649
3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)-1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]thiourea
CID 4129027
3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)-1-[(4-methylphenyl)methyl]thiourea
CID 4089065

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-ium-1-yl)ethyl]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-[2-(azepan-1-ium-1-yl)ethyl]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea (CID 4275858) is 1-[2-(azepan-1-ium-1-yl)ethyl]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[2-(azepan-1-ium-1-yl)ethyl]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-[2-(azepan-1-ium-1-yl)ethyl]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)N(CC[NH+]2CCCCCC2)Cc2ccco2)cc1.
What is the InChIKey of 1-[2-(azepan-1-ium-1-yl)ethyl]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea?
The InChIKey is WAEJDFICMZGGLU-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H29N3O2S/c1-25-19-10-8-18(9-11-19)22-21(27)24(17-20-7-6-16-26-20)15-14-23-12-4-2-3-5-13-23/h6-11,16H,2-5,12-15,17H2,1H3,(H,22,27)/p+1.
What are the key properties of 1-[2-(azepan-1-ium-1-yl)ethyl]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea?
1-[2-(azepan-1-ium-1-yl)ethyl]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea has a molecular weight of 388.56 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-ium-1-yl)ethyl]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 4275858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).