(5-methyl-1H-imidazol-2-yl)sulfanylmethylcarbamic acid

C6H9N3O2S — CID 54205318

IUPAC(5-methyl-1H-imidazol-2-yl)sulfanylmethylcarbamic acid
SMILESCc1cnc(SCNC(=O)O)[nH]1
InChIInChI=1S/C6H9N3O2S/c1-4-2-7-5(9-4)12-3-8-6(10)11/h2,8H,3H2,1H3,(H,7,9)(H,10,11)
InChIKeyRPFPPLSFSHXTAV-UHFFFAOYSA-N
MW187.22 g/mol
LogP1.04
Rot. Bonds3

About (5-methyl-1H-imidazol-2-yl)sulfanylmethylcarbamic acid

(5-methyl-1H-imidazol-2-yl)sulfanylmethylcarbamic acid (PubChem CID 54205318) has the molecular formula C6H9N3O2S and a molecular weight of 187.22 g/mol. Its IUPAC name is (5-methyl-1H-imidazol-2-yl)sulfanylmethylcarbamic acid.

Molecular Properties

Compound Name(5-methyl-1H-imidazol-2-yl)sulfanylmethylcarbamic acid
PubChem CID54205318
Molecular FormulaC6H9N3O2S
Molecular Weight187.22 g/mol
Exact Mass187.04
IUPAC Name(5-methyl-1H-imidazol-2-yl)sulfanylmethylcarbamic acid
SMILESCc1cnc(SCNC(=O)O)[nH]1
InChIInChI=1S/C6H9N3O2S/c1-4-2-7-5(9-4)12-3-8-6(10)11/h2,8H,3H2,1H3,(H,7,9)(H,10,11)
InChIKeyRPFPPLSFSHXTAV-UHFFFAOYSA-N
XLogP1.04
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 24973133
(5-methyl-1H-imidazol-2-yl)sulfonylmethanol
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CID 19031058
5-Methyl-2-(methylthio)-1H-imidazole
CID 20706787
acetic acid;5-methyl-1H-imidazol-2-amine
CID 21279803
acetic acid;5-methyl-1H-imidazole
CID 21388918
methyl N-(1H-imidazol-5-ylmethyl)carbamate
CID 54236113
(2-methylsulfanyl-1H-imidazol-5-yl)methanamine
CID 54535797
2-ethylsulfanyl-5-methyl-1H-imidazole
CID 55288317
2-(1H-imidazol-5-yl)ethylcarbamic acid
CID 58787590
N-methyl-1-(2-methylsulfanyl-1H-imidazol-5-yl)methanamine
CID 59939502
3-[(5-methyl-1H-imidazol-2-yl)sulfanyl]prop-2-enoic acid
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Frequently Asked Questions

What is the IUPAC name of (5-methyl-1H-imidazol-2-yl)sulfanylmethylcarbamic acid?
The IUPAC name of (5-methyl-1H-imidazol-2-yl)sulfanylmethylcarbamic acid (CID 54205318) is (5-methyl-1H-imidazol-2-yl)sulfanylmethylcarbamic acid.
What is the SMILES notation for (5-methyl-1H-imidazol-2-yl)sulfanylmethylcarbamic acid?
The canonical SMILES for (5-methyl-1H-imidazol-2-yl)sulfanylmethylcarbamic acid is Cc1cnc(SCNC(=O)O)[nH]1.
What is the InChIKey of (5-methyl-1H-imidazol-2-yl)sulfanylmethylcarbamic acid?
The InChIKey is RPFPPLSFSHXTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2S/c1-4-2-7-5(9-4)12-3-8-6(10)11/h2,8H,3H2,1H3,(H,7,9)(H,10,11).
What are the key properties of (5-methyl-1H-imidazol-2-yl)sulfanylmethylcarbamic acid?
(5-methyl-1H-imidazol-2-yl)sulfanylmethylcarbamic acid has a molecular weight of 187.22 g/mol, XLogP of 1.04, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1H-imidazol-2-yl)sulfanylmethylcarbamic acid is sourced from PubChem (CID 54205318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).