1-(2-heptylsulfanylethyl)-3-[2-[hydroxy(methyl)amino]-3H-benzimidazol-5-yl]urea

C18H29N5O2S — CID 21023326

IUPAC1-(2-heptylsulfanylethyl)-3-[2-[hydroxy(methyl)amino]-3H-benzimidazol-5-yl]urea
SMILESCCCCCCCSCCNC(=O)Nc1ccc2nc(N(C)O)[nH]c2c1
InChIInChI=1S/C18H29N5O2S/c1-3-4-5-6-7-11-26-12-10-19-18(24)20-14-8-9-15-16(13-14)22-17(21-15)23(2)25/h8-9,13,25H,3-7,10-12H2,1-2H3,(H,21,22)(H2,19,20,24)
InChIKeyLDOALZOFXIMBFZ-UHFFFAOYSA-N
MW379.53 g/mol
LogP4.21
Rot. Bonds11

About 1-(2-heptylsulfanylethyl)-3-[2-[hydroxy(methyl)amino]-3H-benzimidazol-5-yl]urea

1-(2-heptylsulfanylethyl)-3-[2-[hydroxy(methyl)amino]-3H-benzimidazol-5-yl]urea (PubChem CID 21023326) has the molecular formula C18H29N5O2S and a molecular weight of 379.53 g/mol. Its IUPAC name is 1-(2-heptylsulfanylethyl)-3-[2-[hydroxy(methyl)amino]-3H-benzimidazol-5-yl]urea.

Molecular Properties

Compound Name1-(2-heptylsulfanylethyl)-3-[2-[hydroxy(methyl)amino]-3H-benzimidazol-5-yl]urea
PubChem CID21023326
Molecular FormulaC18H29N5O2S
Molecular Weight379.53 g/mol
Exact Mass379.20
IUPAC Name1-(2-heptylsulfanylethyl)-3-[2-[hydroxy(methyl)amino]-3H-benzimidazol-5-yl]urea
SMILESCCCCCCCSCCNC(=O)Nc1ccc2nc(N(C)O)[nH]c2c1
InChIInChI=1S/C18H29N5O2S/c1-3-4-5-6-7-11-26-12-10-19-18(24)20-14-8-9-15-16(13-14)22-17(21-15)23(2)25/h8-9,13,25H,3-7,10-12H2,1-2H3,(H,21,22)(H2,19,20,24)
InChIKeyLDOALZOFXIMBFZ-UHFFFAOYSA-N
XLogP4.21
TPSA93.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-heptylsulfanylethyl)-3-[2-[hydroxy(methyl)amino]-3H-benzimidazol-5-yl]urea?
The IUPAC name of 1-(2-heptylsulfanylethyl)-3-[2-[hydroxy(methyl)amino]-3H-benzimidazol-5-yl]urea (CID 21023326) is 1-(2-heptylsulfanylethyl)-3-[2-[hydroxy(methyl)amino]-3H-benzimidazol-5-yl]urea.
What is the SMILES notation for 1-(2-heptylsulfanylethyl)-3-[2-[hydroxy(methyl)amino]-3H-benzimidazol-5-yl]urea?
The canonical SMILES for 1-(2-heptylsulfanylethyl)-3-[2-[hydroxy(methyl)amino]-3H-benzimidazol-5-yl]urea is CCCCCCCSCCNC(=O)Nc1ccc2nc(N(C)O)[nH]c2c1.
What is the InChIKey of 1-(2-heptylsulfanylethyl)-3-[2-[hydroxy(methyl)amino]-3H-benzimidazol-5-yl]urea?
The InChIKey is LDOALZOFXIMBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2S/c1-3-4-5-6-7-11-26-12-10-19-18(24)20-14-8-9-15-16(13-14)22-17(21-15)23(2)25/h8-9,13,25H,3-7,10-12H2,1-2H3,(H,21,22)(H2,19,20,24).
What are the key properties of 1-(2-heptylsulfanylethyl)-3-[2-[hydroxy(methyl)amino]-3H-benzimidazol-5-yl]urea?
1-(2-heptylsulfanylethyl)-3-[2-[hydroxy(methyl)amino]-3H-benzimidazol-5-yl]urea has a molecular weight of 379.53 g/mol, XLogP of 4.21, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-heptylsulfanylethyl)-3-[2-[hydroxy(methyl)amino]-3H-benzimidazol-5-yl]urea is sourced from PubChem (CID 21023326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).