N-(1H-imidazol-5-ylmethyl)-1-(thian-2-yl)methanamine

C10H17N3S — CID 80596485

IUPACN-(1H-imidazol-5-ylmethyl)-1-(thian-2-yl)methanamine
SMILESc1ncc(CNCC2CCCCS2)[nH]1
InChIInChI=1S/C10H17N3S/c1-2-4-14-10(3-1)7-11-5-9-6-12-8-13-9/h6,8,10-11H,1-5,7H2,(H,12,13)
InChIKeyGTRTZLVGSMONSZ-UHFFFAOYSA-N
MW211.33 g/mol
LogP1.78
Rot. Bonds4

About N-(1H-imidazol-5-ylmethyl)-1-(thian-2-yl)methanamine

N-(1H-imidazol-5-ylmethyl)-1-(thian-2-yl)methanamine (PubChem CID 80596485) has the molecular formula C10H17N3S and a molecular weight of 211.33 g/mol. Its IUPAC name is N-(1H-imidazol-5-ylmethyl)-1-(thian-2-yl)methanamine.

Molecular Properties

Compound NameN-(1H-imidazol-5-ylmethyl)-1-(thian-2-yl)methanamine
PubChem CID80596485
Molecular FormulaC10H17N3S
Molecular Weight211.33 g/mol
Exact Mass211.11
IUPAC NameN-(1H-imidazol-5-ylmethyl)-1-(thian-2-yl)methanamine
SMILESc1ncc(CNCC2CCCCS2)[nH]1
InChIInChI=1S/C10H17N3S/c1-2-4-14-10(3-1)7-11-5-9-6-12-8-13-9/h6,8,10-11H,1-5,7H2,(H,12,13)
InChIKeyGTRTZLVGSMONSZ-UHFFFAOYSA-N
XLogP1.78
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclobutyl-N-(1H-imidazol-5-ylmethyl)ethanamine
CID 115690231
N-(1H-imidazol-5-ylmethyl)-1-(3-methylcyclopentyl)methanamine
CID 107411694
4-[(thian-2-ylmethylamino)methyl]pyrimidine-5-carboxylic acid
CID 103257952
N-[(1-ethylpyrazol-4-yl)methyl]-1-(thian-2-yl)methanamine
CID 80601201
2-[4-[(thian-2-ylmethylamino)methyl]phenyl]acetic acid
CID 103257966
N-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-1-(thian-2-yl)methanamine
CID 80601177
3-cyclopropyl-N-(1H-imidazol-5-ylmethyl)propan-1-amine
CID 115639457
N-[(2-chloro-5-fluorophenyl)methyl]-1-(thian-2-yl)methanamine
CID 102615818
N-(naphthalen-1-ylmethyl)-1-(thian-2-yl)methanamine
CID 80594885
N-[(2,5-dimethylthiophen-3-yl)methyl]-1-(thian-2-yl)methanamine
CID 80600144
1-(4-cyclopropylphenyl)-N-(1H-imidazol-5-ylmethyl)methanamine
CID 79984096
4-N-(thian-2-ylmethyl)pyrimidine-4,5-diamine
CID 80595606

Frequently Asked Questions

What is the IUPAC name of N-(1H-imidazol-5-ylmethyl)-1-(thian-2-yl)methanamine?
The IUPAC name of N-(1H-imidazol-5-ylmethyl)-1-(thian-2-yl)methanamine (CID 80596485) is N-(1H-imidazol-5-ylmethyl)-1-(thian-2-yl)methanamine.
What is the SMILES notation for N-(1H-imidazol-5-ylmethyl)-1-(thian-2-yl)methanamine?
The canonical SMILES for N-(1H-imidazol-5-ylmethyl)-1-(thian-2-yl)methanamine is c1ncc(CNCC2CCCCS2)[nH]1.
What is the InChIKey of N-(1H-imidazol-5-ylmethyl)-1-(thian-2-yl)methanamine?
The InChIKey is GTRTZLVGSMONSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3S/c1-2-4-14-10(3-1)7-11-5-9-6-12-8-13-9/h6,8,10-11H,1-5,7H2,(H,12,13).
What are the key properties of N-(1H-imidazol-5-ylmethyl)-1-(thian-2-yl)methanamine?
N-(1H-imidazol-5-ylmethyl)-1-(thian-2-yl)methanamine has a molecular weight of 211.33 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-5-ylmethyl)-1-(thian-2-yl)methanamine is sourced from PubChem (CID 80596485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).