3-(1H-benzimidazol-2-ylamino)propylsulfanylurea

C11H15N5OS — CID 20557848

IUPAC3-(1H-benzimidazol-2-ylamino)propylsulfanylurea
SMILESNC(=O)NSCCCNc1nc2ccccc2[nH]1
InChIInChI=1S/C11H15N5OS/c12-10(17)16-18-7-3-6-13-11-14-8-4-1-2-5-9(8)15-11/h1-2,4-5H,3,6-7H2,(H3,12,16,17)(H2,13,14,15)
InChIKeyKVUXWEWEGXNJFM-UHFFFAOYSA-N
MW265.34 g/mol
LogP1.68
Rot. Bonds6

About 3-(1H-benzimidazol-2-ylamino)propylsulfanylurea

3-(1H-benzimidazol-2-ylamino)propylsulfanylurea (PubChem CID 20557848) has the molecular formula C11H15N5OS and a molecular weight of 265.34 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-ylamino)propylsulfanylurea.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-ylamino)propylsulfanylurea
PubChem CID20557848
Molecular FormulaC11H15N5OS
Molecular Weight265.34 g/mol
Exact Mass265.10
IUPAC Name3-(1H-benzimidazol-2-ylamino)propylsulfanylurea
SMILESNC(=O)NSCCCNc1nc2ccccc2[nH]1
InChIInChI=1S/C11H15N5OS/c12-10(17)16-18-7-3-6-13-11-14-8-4-1-2-5-9(8)15-11/h1-2,4-5H,3,6-7H2,(H3,12,16,17)(H2,13,14,15)
InChIKeyKVUXWEWEGXNJFM-UHFFFAOYSA-N
XLogP1.68
TPSA95.83 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-(1H-benzimidazol-2-yl)propane-1,3-diamine
CID 11593576
N-(2-bromoethyl)-1H-benzimidazol-2-amine
CID 119092998
tert-butyl N-[3-(1H-benzimidazol-2-ylamino)propyl]carbamate
CID 15425062
N-(4,4,4-trifluorobutyl)-1H-benzimidazol-2-amine
CID 113327793
N-pentyl-1H-benzimidazol-2-amine;hydrochloride
CID 174826614
1-amino-3-(1H-benzimidazol-2-ylamino)propan-2-one
CID 157412307
N-(2-fluoroethyl)-1H-benzimidazol-2-amine
CID 91044936
3-(1H-benzimidazol-2-ylamino)-N,N-dimethylpropanamide
CID 55025805
N-[4-(1,2,4-triazol-4-yl)butyl]-1H-benzimidazol-2-amine
CID 133410530
N-[3-(1H-benzimidazol-2-ylamino)propyl]pyridine-2-carboxamide
CID 122179102
ethane;N-propyl-1H-benzimidazol-2-amine
CID 145154327
3-(1H-benzimidazol-2-ylamino)-N-propan-2-ylpropanamide
CID 113341898

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-ylamino)propylsulfanylurea?
The IUPAC name of 3-(1H-benzimidazol-2-ylamino)propylsulfanylurea (CID 20557848) is 3-(1H-benzimidazol-2-ylamino)propylsulfanylurea.
What is the SMILES notation for 3-(1H-benzimidazol-2-ylamino)propylsulfanylurea?
The canonical SMILES for 3-(1H-benzimidazol-2-ylamino)propylsulfanylurea is NC(=O)NSCCCNc1nc2ccccc2[nH]1.
What is the InChIKey of 3-(1H-benzimidazol-2-ylamino)propylsulfanylurea?
The InChIKey is KVUXWEWEGXNJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5OS/c12-10(17)16-18-7-3-6-13-11-14-8-4-1-2-5-9(8)15-11/h1-2,4-5H,3,6-7H2,(H3,12,16,17)(H2,13,14,15).
What are the key properties of 3-(1H-benzimidazol-2-ylamino)propylsulfanylurea?
3-(1H-benzimidazol-2-ylamino)propylsulfanylurea has a molecular weight of 265.34 g/mol, XLogP of 1.68, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-ylamino)propylsulfanylurea is sourced from PubChem (CID 20557848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).