3a,7a-dihydroxy-5-(propylamino)-1,3,4,5,6,7-hexahydrobenzimidazole-2-thione

C10H19N3O2S — CID 163203057

IUPAC3a,7a-dihydroxy-5-(propylamino)-1,3,4,5,6,7-hexahydrobenzimidazole-2-thione
SMILESCCCNC1CCC2(O)NC(=S)NC2(O)C1
InChIInChI=1S/C10H19N3O2S/c1-2-5-11-7-3-4-9(14)10(15,6-7)13-8(16)12-9/h7,11,14-15H,2-6H2,1H3,(H2,12,13,16)
InChIKeyMETLESXUUOIWIY-UHFFFAOYSA-N
MW245.35 g/mol
LogP-0.61
Rot. Bonds3

About 3a,7a-dihydroxy-5-(propylamino)-1,3,4,5,6,7-hexahydrobenzimidazole-2-thione

3a,7a-dihydroxy-5-(propylamino)-1,3,4,5,6,7-hexahydrobenzimidazole-2-thione (PubChem CID 163203057) has the molecular formula C10H19N3O2S and a molecular weight of 245.35 g/mol. Its IUPAC name is 3a,7a-dihydroxy-5-(propylamino)-1,3,4,5,6,7-hexahydrobenzimidazole-2-thione.

Molecular Properties

Compound Name3a,7a-dihydroxy-5-(propylamino)-1,3,4,5,6,7-hexahydrobenzimidazole-2-thione
PubChem CID163203057
Molecular FormulaC10H19N3O2S
Molecular Weight245.35 g/mol
Exact Mass245.12
IUPAC Name3a,7a-dihydroxy-5-(propylamino)-1,3,4,5,6,7-hexahydrobenzimidazole-2-thione
SMILESCCCNC1CCC2(O)NC(=S)NC2(O)C1
InChIInChI=1S/C10H19N3O2S/c1-2-5-11-7-3-4-9(14)10(15,6-7)13-8(16)12-9/h7,11,14-15H,2-6H2,1H3,(H2,12,13,16)
InChIKeyMETLESXUUOIWIY-UHFFFAOYSA-N
XLogP-0.61
TPSA76.55 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 5-0.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethyl-N-propylcyclopentan-1-amine
CID 20709207
3-cyclohexyl-3-methyl-N-propylcyclopentan-1-amine
CID 116539796
4-(propylamino)-1-(2,2,5,5-tetramethyloxolan-3-yl)cyclohexan-1-ol
CID 114624346
3-methyl-3-(3-methylbut-3-enyl)-N-propylcyclopentan-1-amine
CID 114477339
3-methyl-3-(propan-2-yloxymethyl)-N-propylcyclopentan-1-amine
CID 116539626
3-methyl-N-propyl-3-[(2,4,6-trimethylphenyl)methyl]cyclopentan-1-amine
CID 116539638
N-butyl-2,2,7,7-tetramethylazepan-4-amine
CID 138568123
4,4-diphenyl-N-propylcyclohexan-1-amine
CID 154370118
4-(propylamino)-1-(4,4,4-trifluorobutyl)cyclohexan-1-ol
CID 115519605
3-(2-ethylcyclohexyl)-3-methyl-N-propylcyclopentan-1-amine
CID 116539686
3-(3-ethylphenyl)-3-methyl-N-propylcyclopentan-1-amine
CID 116539851
4-(propylamino)-1-(3-propylphenyl)cyclohexan-1-ol
CID 116546270

Frequently Asked Questions

What is the IUPAC name of 3a,7a-dihydroxy-5-(propylamino)-1,3,4,5,6,7-hexahydrobenzimidazole-2-thione?
The IUPAC name of 3a,7a-dihydroxy-5-(propylamino)-1,3,4,5,6,7-hexahydrobenzimidazole-2-thione (CID 163203057) is 3a,7a-dihydroxy-5-(propylamino)-1,3,4,5,6,7-hexahydrobenzimidazole-2-thione.
What is the SMILES notation for 3a,7a-dihydroxy-5-(propylamino)-1,3,4,5,6,7-hexahydrobenzimidazole-2-thione?
The canonical SMILES for 3a,7a-dihydroxy-5-(propylamino)-1,3,4,5,6,7-hexahydrobenzimidazole-2-thione is CCCNC1CCC2(O)NC(=S)NC2(O)C1.
What is the InChIKey of 3a,7a-dihydroxy-5-(propylamino)-1,3,4,5,6,7-hexahydrobenzimidazole-2-thione?
The InChIKey is METLESXUUOIWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O2S/c1-2-5-11-7-3-4-9(14)10(15,6-7)13-8(16)12-9/h7,11,14-15H,2-6H2,1H3,(H2,12,13,16).
What are the key properties of 3a,7a-dihydroxy-5-(propylamino)-1,3,4,5,6,7-hexahydrobenzimidazole-2-thione?
3a,7a-dihydroxy-5-(propylamino)-1,3,4,5,6,7-hexahydrobenzimidazole-2-thione has a molecular weight of 245.35 g/mol, XLogP of -0.61, 3 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,7a-dihydroxy-5-(propylamino)-1,3,4,5,6,7-hexahydrobenzimidazole-2-thione is sourced from PubChem (CID 163203057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).