1-[2-(azepan-1-ium-1-yl)ethyl]-3-(2-ethyl-6-methylphenyl)-1-(furan-2-ylmethyl)thiourea

C23H34N3OS+ — CID 4097993

IUPAC1-[2-(azepan-1-ium-1-yl)ethyl]-3-(2-ethyl-6-methylphenyl)-1-(furan-2-ylmethyl)thiourea
SMILESCCc1cccc(C)c1NC(=S)N(CC[NH+]1CCCCCC1)Cc1ccco1
InChIInChI=1S/C23H33N3OS/c1-3-20-11-8-10-19(2)22(20)24-23(28)26(18-21-12-9-17-27-21)16-15-25-13-6-4-5-7-14-25/h8-12,17H,3-7,13-16,18H2,1-2H3,(H,24,28)/p+1
InChIKeyVEUSMNPZLZRPCJ-UHFFFAOYSA-O
MW400.61 g/mol
LogP3.81
Rot. Bonds7

About 1-[2-(azepan-1-ium-1-yl)ethyl]-3-(2-ethyl-6-methylphenyl)-1-(furan-2-ylmethyl)thiourea

1-[2-(azepan-1-ium-1-yl)ethyl]-3-(2-ethyl-6-methylphenyl)-1-(furan-2-ylmethyl)thiourea (PubChem CID 4097993) has the molecular formula C23H34N3OS+ and a molecular weight of 400.61 g/mol. Its IUPAC name is 1-[2-(azepan-1-ium-1-yl)ethyl]-3-(2-ethyl-6-methylphenyl)-1-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[2-(azepan-1-ium-1-yl)ethyl]-3-(2-ethyl-6-methylphenyl)-1-(furan-2-ylmethyl)thiourea
PubChem CID4097993
Molecular FormulaC23H34N3OS+
Molecular Weight400.61 g/mol
Exact Mass400.24
IUPAC Name1-[2-(azepan-1-ium-1-yl)ethyl]-3-(2-ethyl-6-methylphenyl)-1-(furan-2-ylmethyl)thiourea
SMILESCCc1cccc(C)c1NC(=S)N(CC[NH+]1CCCCCC1)Cc1ccco1
InChIInChI=1S/C23H33N3OS/c1-3-20-11-8-10-19(2)22(20)24-23(28)26(18-21-12-9-17-27-21)16-15-25-13-6-4-5-7-14-25/h8-12,17H,3-7,13-16,18H2,1-2H3,(H,24,28)/p+1
InChIKeyVEUSMNPZLZRPCJ-UHFFFAOYSA-O
XLogP3.81
TPSA32.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.61
LogP ≤ 53.81
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-[2-(azepan-1-ium-1-yl)ethyl]-1-(furan-2-ylmethyl)-3-(4-methoxyphenyl)thiourea
CID 4275858
1-(furan-2-ylmethyl)-3-(3-methoxyphenyl)-1-(2-piperidin-1-ium-1-ylethyl)thiourea
CID 4164305
3-(4-chloro-2-methoxy-5-methylphenyl)-1-(furan-2-ylmethyl)-1-(3-piperidin-1-ium-1-ylpropyl)thiourea
CID 3442996
3-(2-ethyl-6-methylphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 46504226
1-(furan-2-ylmethyl)-3-(2-methylphenyl)-1-(3-piperidin-1-ylpropyl)thiourea
CID 4152519
3-(3,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(2-piperidin-1-ylethyl)thiourea
CID 4293180
3-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)-1-[3-(3-methylpiperidin-1-ium-1-yl)propyl]thiourea
CID 4257416
2-[benzenesulfonyl(furan-2-ylmethyl)amino]-N-(2-ethyl-6-methylphenyl)acetamide
CID 9113169
3-(5-chloro-2-methylphenyl)-1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-ium-1-yl)propyl]thiourea
CID 5102020
3-(2-ethylphenyl)-1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-yl)propyl]thiourea
CID 4086726
3-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(3-piperidin-1-ylpropyl)thiourea
CID 3626523
3-(2-ethylphenyl)-1-(furan-2-ylmethyl)-1-[3-(3-methylpiperidin-1-yl)propyl]thiourea
CID 4086738

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-ium-1-yl)ethyl]-3-(2-ethyl-6-methylphenyl)-1-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-[2-(azepan-1-ium-1-yl)ethyl]-3-(2-ethyl-6-methylphenyl)-1-(furan-2-ylmethyl)thiourea (CID 4097993) is 1-[2-(azepan-1-ium-1-yl)ethyl]-3-(2-ethyl-6-methylphenyl)-1-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[2-(azepan-1-ium-1-yl)ethyl]-3-(2-ethyl-6-methylphenyl)-1-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[2-(azepan-1-ium-1-yl)ethyl]-3-(2-ethyl-6-methylphenyl)-1-(furan-2-ylmethyl)thiourea is CCc1cccc(C)c1NC(=S)N(CC[NH+]1CCCCCC1)Cc1ccco1.
What is the InChIKey of 1-[2-(azepan-1-ium-1-yl)ethyl]-3-(2-ethyl-6-methylphenyl)-1-(furan-2-ylmethyl)thiourea?
The InChIKey is VEUSMNPZLZRPCJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H33N3OS/c1-3-20-11-8-10-19(2)22(20)24-23(28)26(18-21-12-9-17-27-21)16-15-25-13-6-4-5-7-14-25/h8-12,17H,3-7,13-16,18H2,1-2H3,(H,24,28)/p+1.
What are the key properties of 1-[2-(azepan-1-ium-1-yl)ethyl]-3-(2-ethyl-6-methylphenyl)-1-(furan-2-ylmethyl)thiourea?
1-[2-(azepan-1-ium-1-yl)ethyl]-3-(2-ethyl-6-methylphenyl)-1-(furan-2-ylmethyl)thiourea has a molecular weight of 400.61 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-ium-1-yl)ethyl]-3-(2-ethyl-6-methylphenyl)-1-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 4097993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).