1,3-bis[(dimethylamino)methyl]-5-nitrobenzimidazole-2-thione

C13H19N5O2S — CID 3027348

IUPAC1,3-bis[(dimethylamino)methyl]-5-nitrobenzimidazole-2-thione
SMILESCN(C)Cn1c(=S)n(CN(C)C)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C13H19N5O2S/c1-14(2)8-16-11-6-5-10(18(19)20)7-12(11)17(13(16)21)9-15(3)4/h5-7H,8-9H2,1-4H3
InChIKeyXFOSWCUOHYWLQS-UHFFFAOYSA-N
MW309.40 g/mol
LogP2.12
Rot. Bonds5

About 1,3-bis[(dimethylamino)methyl]-5-nitrobenzimidazole-2-thione

1,3-bis[(dimethylamino)methyl]-5-nitrobenzimidazole-2-thione (PubChem CID 3027348) has the molecular formula C13H19N5O2S and a molecular weight of 309.40 g/mol. Its IUPAC name is 1,3-bis[(dimethylamino)methyl]-5-nitrobenzimidazole-2-thione.

Molecular Properties

Compound Name1,3-bis[(dimethylamino)methyl]-5-nitrobenzimidazole-2-thione
PubChem CID3027348
Molecular FormulaC13H19N5O2S
Molecular Weight309.40 g/mol
Exact Mass309.13
IUPAC Name1,3-bis[(dimethylamino)methyl]-5-nitrobenzimidazole-2-thione
SMILESCN(C)Cn1c(=S)n(CN(C)C)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C13H19N5O2S/c1-14(2)8-16-11-6-5-10(18(19)20)7-12(11)17(13(16)21)9-15(3)4/h5-7H,8-9H2,1-4H3
InChIKeyXFOSWCUOHYWLQS-UHFFFAOYSA-N
XLogP2.12
TPSA59.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-nitro-1,3-bis(prop-2-ynyl)benzimidazol-2-one
CID 139085747
3-[2-(dimethylamino)ethyl]-6-nitro-1H-benzimidazol-2-one
CID 19811332
N,N-dimethyl-3-(3-nitrocarbazol-9-yl)propan-1-amine
CID 15621619
2-[3-(carboxymethyl)-5-nitro-2-oxobenzimidazol-1-yl]acetic acid
CID 50874383
1-[2-(4-chlorophenyl)-5-nitrobenzimidazol-1-yl]-N,N-dimethylmethanamine
CID 10090360
2-[(dimethylamino)methyl]-N,N-dimethyl-4-nitroaniline
CID 69081137
3-(diethylaminomethyl)-6-nitro-1,3-benzoxazol-2-one
CID 171981404
9-(carbazol-9-ylmethyl)-3-nitrocarbazole
CID 15716134
2-(3-methoxy-5-nitroindazol-1-yl)-N,N-dimethylethanamine
CID 46228355
9-benzyl-3,6-dinitrocarbazole
CID 5059102
1-(4-chlorobutyl)-4-methyl-6-nitroquinoxaline-2,3-dione
CID 122177686
3,6-dinitro-9-[[(2R)-oxiran-2-yl]methyl]carbazole
CID 7038016

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(dimethylamino)methyl]-5-nitrobenzimidazole-2-thione?
The IUPAC name of 1,3-bis[(dimethylamino)methyl]-5-nitrobenzimidazole-2-thione (CID 3027348) is 1,3-bis[(dimethylamino)methyl]-5-nitrobenzimidazole-2-thione.
What is the SMILES notation for 1,3-bis[(dimethylamino)methyl]-5-nitrobenzimidazole-2-thione?
The canonical SMILES for 1,3-bis[(dimethylamino)methyl]-5-nitrobenzimidazole-2-thione is CN(C)Cn1c(=S)n(CN(C)C)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1,3-bis[(dimethylamino)methyl]-5-nitrobenzimidazole-2-thione?
The InChIKey is XFOSWCUOHYWLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2S/c1-14(2)8-16-11-6-5-10(18(19)20)7-12(11)17(13(16)21)9-15(3)4/h5-7H,8-9H2,1-4H3.
What are the key properties of 1,3-bis[(dimethylamino)methyl]-5-nitrobenzimidazole-2-thione?
1,3-bis[(dimethylamino)methyl]-5-nitrobenzimidazole-2-thione has a molecular weight of 309.40 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(dimethylamino)methyl]-5-nitrobenzimidazole-2-thione is sourced from PubChem (CID 3027348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).