1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(1-methylsulfanylpiperidin-3-yl)urea

C12H20N4OS2 — CID 91242212

IUPAC1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(1-methylsulfanylpiperidin-3-yl)urea
SMILESCSN1CCCC(NC(=O)Nc2nc(C)c(C)s2)C1
InChIInChI=1S/C12H20N4OS2/c1-8-9(2)19-12(13-8)15-11(17)14-10-5-4-6-16(7-10)18-3/h10H,4-7H2,1-3H3,(H2,13,14,15,17)
InChIKeyJVKUYLJSMPITJZ-UHFFFAOYSA-N
MW300.45 g/mol
LogP2.62
Rot. Bonds3

About 1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(1-methylsulfanylpiperidin-3-yl)urea

1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(1-methylsulfanylpiperidin-3-yl)urea (PubChem CID 91242212) has the molecular formula C12H20N4OS2 and a molecular weight of 300.45 g/mol. Its IUPAC name is 1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(1-methylsulfanylpiperidin-3-yl)urea.

Molecular Properties

Compound Name1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(1-methylsulfanylpiperidin-3-yl)urea
PubChem CID91242212
Molecular FormulaC12H20N4OS2
Molecular Weight300.45 g/mol
Exact Mass300.11
IUPAC Name1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(1-methylsulfanylpiperidin-3-yl)urea
SMILESCSN1CCCC(NC(=O)Nc2nc(C)c(C)s2)C1
InChIInChI=1S/C12H20N4OS2/c1-8-9(2)19-12(13-8)15-11(17)14-10-5-4-6-16(7-10)18-3/h10H,4-7H2,1-3H3,(H2,13,14,15,17)
InChIKeyJVKUYLJSMPITJZ-UHFFFAOYSA-N
XLogP2.62
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61465991
1-acetyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 47118869
1-(3-methoxyphenyl)-3-(1-methylsulfanylpiperidin-3-yl)urea
CID 91161259
1-[(E)-2-cyclopropylprop-1-enyl]-3-(4,5-dimethyl-1,3-thiazol-2-yl)urea
CID 108915529
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(3-methoxypiperidin-1-yl)-2-oxoacetamide
CID 136537954
2-cyclohexyl-2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]acetic acid
CID 61465639
3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 63042646
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(4-methylpiperidin-1-yl)-2-oxoacetamide
CID 108504625
N-(4,5-dimethyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 60710833
cis-(1R,3S)-3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106319449
1-cyclobutyl-3-(5-methyl-1,3-thiazol-2-yl)urea
CID 115617610
1-cyclopentyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)urea
CID 104700593

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(1-methylsulfanylpiperidin-3-yl)urea?
The IUPAC name of 1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(1-methylsulfanylpiperidin-3-yl)urea (CID 91242212) is 1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(1-methylsulfanylpiperidin-3-yl)urea.
What is the SMILES notation for 1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(1-methylsulfanylpiperidin-3-yl)urea?
The canonical SMILES for 1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(1-methylsulfanylpiperidin-3-yl)urea is CSN1CCCC(NC(=O)Nc2nc(C)c(C)s2)C1.
What is the InChIKey of 1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(1-methylsulfanylpiperidin-3-yl)urea?
The InChIKey is JVKUYLJSMPITJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4OS2/c1-8-9(2)19-12(13-8)15-11(17)14-10-5-4-6-16(7-10)18-3/h10H,4-7H2,1-3H3,(H2,13,14,15,17).
What are the key properties of 1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(1-methylsulfanylpiperidin-3-yl)urea?
1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(1-methylsulfanylpiperidin-3-yl)urea has a molecular weight of 300.45 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(1-methylsulfanylpiperidin-3-yl)urea is sourced from PubChem (CID 91242212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).