3-[(1H-imidazol-2-ylmethylamino)methyl]benzenethiol

C11H13N3S — CID 145471608

IUPAC3-[(1H-imidazol-2-ylmethylamino)methyl]benzenethiol
SMILESSc1cccc(CNCc2ncc[nH]2)c1
InChIInChI=1S/C11H13N3S/c15-10-3-1-2-9(6-10)7-12-8-11-13-4-5-14-11/h1-6,12,15H,7-8H2,(H,13,14)
InChIKeyNDHFATUBLSHFDP-UHFFFAOYSA-N
MW219.31 g/mol
LogP1.99
Rot. Bonds4

About 3-[(1H-imidazol-2-ylmethylamino)methyl]benzenethiol

3-[(1H-imidazol-2-ylmethylamino)methyl]benzenethiol (PubChem CID 145471608) has the molecular formula C11H13N3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 3-[(1H-imidazol-2-ylmethylamino)methyl]benzenethiol.

Molecular Properties

Compound Name3-[(1H-imidazol-2-ylmethylamino)methyl]benzenethiol
PubChem CID145471608
Molecular FormulaC11H13N3S
Molecular Weight219.31 g/mol
Exact Mass219.08
IUPAC Name3-[(1H-imidazol-2-ylmethylamino)methyl]benzenethiol
SMILESSc1cccc(CNCc2ncc[nH]2)c1
InChIInChI=1S/C11H13N3S/c15-10-3-1-2-9(6-10)7-12-8-11-13-4-5-14-11/h1-6,12,15H,7-8H2,(H,13,14)
InChIKeyNDHFATUBLSHFDP-UHFFFAOYSA-N
XLogP1.99
TPSA40.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(1H-imidazol-2-ylmethyl)-1-(3-nitrophenyl)methanamine
CID 62504703
3-[(benzylamino)methyl]benzenethiol
CID 145471607
1-(3-bromo-4-methylphenyl)-N-(1H-imidazol-2-ylmethyl)methanamine
CID 105401529
2-[(1H-imidazol-2-ylmethylamino)methyl]phenol
CID 63001095
3-[(1H-imidazol-2-ylmethylamino)methyl]benzene-1,2-diol
CID 64548372
1-(3,5-dimethoxyphenyl)-N-(1H-imidazol-2-ylmethyl)methanamine
CID 63001959
1-(6-bromo-2-pyridinyl)-N-(1H-imidazol-2-ylmethyl)methanamine
CID 112582414
N-(1H-imidazol-2-ylmethyl)-1-(4-nitrophenyl)methanamine
CID 23079310
1-[3,5-bis[(1H-imidazol-2-ylmethylamino)methyl]-2,4,6-trimethylphenyl]-N-(1H-imidazol-2-ylmethyl)methanamine
CID 72697709
1-(1H-imidazol-2-yl)-N-iodomethanamine
CID 139514112
1-[4-(difluoromethoxy)phenyl]-N-(1H-imidazol-2-ylmethyl)methanamine
CID 54976408
1-[[3-[(1H-imidazol-2-ylmethylamino)methyl]phenyl]methyl]piperidine-3-carboxamide
CID 119126186

Frequently Asked Questions

What is the IUPAC name of 3-[(1H-imidazol-2-ylmethylamino)methyl]benzenethiol?
The IUPAC name of 3-[(1H-imidazol-2-ylmethylamino)methyl]benzenethiol (CID 145471608) is 3-[(1H-imidazol-2-ylmethylamino)methyl]benzenethiol.
What is the SMILES notation for 3-[(1H-imidazol-2-ylmethylamino)methyl]benzenethiol?
The canonical SMILES for 3-[(1H-imidazol-2-ylmethylamino)methyl]benzenethiol is Sc1cccc(CNCc2ncc[nH]2)c1.
What is the InChIKey of 3-[(1H-imidazol-2-ylmethylamino)methyl]benzenethiol?
The InChIKey is NDHFATUBLSHFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S/c15-10-3-1-2-9(6-10)7-12-8-11-13-4-5-14-11/h1-6,12,15H,7-8H2,(H,13,14).
What are the key properties of 3-[(1H-imidazol-2-ylmethylamino)methyl]benzenethiol?
3-[(1H-imidazol-2-ylmethylamino)methyl]benzenethiol has a molecular weight of 219.31 g/mol, XLogP of 1.99, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1H-imidazol-2-ylmethylamino)methyl]benzenethiol is sourced from PubChem (CID 145471608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).