[4-(propylsulfanylmethyl)-1,3-thiazol-2-yl]carbamic acid

C8H12N2O2S2 — CID 87536655

IUPAC[4-(propylsulfanylmethyl)-1,3-thiazol-2-yl]carbamic acid
SMILESCCCSCc1csc(NC(=O)O)n1
InChIInChI=1S/C8H12N2O2S2/c1-2-3-13-4-6-5-14-7(9-6)10-8(11)12/h5H,2-4H2,1H3,(H,9,10)(H,11,12)
InChIKeyPXRZNXZMIHLNOX-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.88
Rot. Bonds5

About [4-(propylsulfanylmethyl)-1,3-thiazol-2-yl]carbamic acid

[4-(propylsulfanylmethyl)-1,3-thiazol-2-yl]carbamic acid (PubChem CID 87536655) has the molecular formula C8H12N2O2S2 and a molecular weight of 232.33 g/mol. Its IUPAC name is [4-(propylsulfanylmethyl)-1,3-thiazol-2-yl]carbamic acid.

Molecular Properties

Compound Name[4-(propylsulfanylmethyl)-1,3-thiazol-2-yl]carbamic acid
PubChem CID87536655
Molecular FormulaC8H12N2O2S2
Molecular Weight232.33 g/mol
Exact Mass232.03
IUPAC Name[4-(propylsulfanylmethyl)-1,3-thiazol-2-yl]carbamic acid
SMILESCCCSCc1csc(NC(=O)O)n1
InChIInChI=1S/C8H12N2O2S2/c1-2-3-13-4-6-5-14-7(9-6)10-8(11)12/h5H,2-4H2,1H3,(H,9,10)(H,11,12)
InChIKeyPXRZNXZMIHLNOX-UHFFFAOYSA-N
XLogP2.88
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(propylsulfanylmethyl)-1,3-thiazol-2-yl]carbamic acid?
The IUPAC name of [4-(propylsulfanylmethyl)-1,3-thiazol-2-yl]carbamic acid (CID 87536655) is [4-(propylsulfanylmethyl)-1,3-thiazol-2-yl]carbamic acid.
What is the SMILES notation for [4-(propylsulfanylmethyl)-1,3-thiazol-2-yl]carbamic acid?
The canonical SMILES for [4-(propylsulfanylmethyl)-1,3-thiazol-2-yl]carbamic acid is CCCSCc1csc(NC(=O)O)n1.
What is the InChIKey of [4-(propylsulfanylmethyl)-1,3-thiazol-2-yl]carbamic acid?
The InChIKey is PXRZNXZMIHLNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S2/c1-2-3-13-4-6-5-14-7(9-6)10-8(11)12/h5H,2-4H2,1H3,(H,9,10)(H,11,12).
What are the key properties of [4-(propylsulfanylmethyl)-1,3-thiazol-2-yl]carbamic acid?
[4-(propylsulfanylmethyl)-1,3-thiazol-2-yl]carbamic acid has a molecular weight of 232.33 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(propylsulfanylmethyl)-1,3-thiazol-2-yl]carbamic acid is sourced from PubChem (CID 87536655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).