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

C8H10N4OS — CID 108864824

IUPAC1-(cyanomethyl)-3-(4,5-dimethyl-1,3-thiazol-2-yl)urea
SMILESCc1nc(NC(=O)NCC#N)sc1C
InChIInChI=1S/C8H10N4OS/c1-5-6(2)14-8(11-5)12-7(13)10-4-3-9/h4H2,1-2H3,(H2,10,11,12,13)
InChIKeyXNPBFOBYINVUPO-UHFFFAOYSA-N
MW210.26 g/mol
LogP1.41
Rot. Bonds2

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

1-(cyanomethyl)-3-(4,5-dimethyl-1,3-thiazol-2-yl)urea (PubChem CID 108864824) has the molecular formula C8H10N4OS and a molecular weight of 210.26 g/mol. Its IUPAC name is 1-(cyanomethyl)-3-(4,5-dimethyl-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-(cyanomethyl)-3-(4,5-dimethyl-1,3-thiazol-2-yl)urea
PubChem CID108864824
Molecular FormulaC8H10N4OS
Molecular Weight210.26 g/mol
Exact Mass210.06
IUPAC Name1-(cyanomethyl)-3-(4,5-dimethyl-1,3-thiazol-2-yl)urea
SMILESCc1nc(NC(=O)NCC#N)sc1C
InChIInChI=1S/C8H10N4OS/c1-5-6(2)14-8(11-5)12-7(13)10-4-3-9/h4H2,1-2H3,(H2,10,11,12,13)
InChIKeyXNPBFOBYINVUPO-UHFFFAOYSA-N
XLogP1.41
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.26
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(cyanomethyl)-N'-(4,5-dimethyl-1,3-thiazol-2-yl)oxamide
CID 55136363
1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(3-oxobutyl)urea
CID 108895174
3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-2-methoxypropanoic acid
CID 106109875
1-[(2-bromophenyl)methyl]-3-(4,5-dimethyl-1,3-thiazol-2-yl)urea
CID 108897956
2-[[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]methyl]pentanoic acid
CID 65223400
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-hydroxypropanamide
CID 23879897
6-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-4,4-dimethylhexanoic acid
CID 65287206
2-bromo-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-methylbutanamide
CID 43470560
methyl (2S)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-2-phenylpropanoate
CID 97002797
2-amino-N-(4,5-dimethyl-1,3-thiazol-2-yl)butanamide
CID 61467509
methyl 1-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]cyclopropane-1-carboxylate
CID 75397652
2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-2-methylbutanoic acid
CID 79801430

Frequently Asked Questions

What is the IUPAC name of 1-(cyanomethyl)-3-(4,5-dimethyl-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-(cyanomethyl)-3-(4,5-dimethyl-1,3-thiazol-2-yl)urea (CID 108864824) is 1-(cyanomethyl)-3-(4,5-dimethyl-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-(cyanomethyl)-3-(4,5-dimethyl-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-(cyanomethyl)-3-(4,5-dimethyl-1,3-thiazol-2-yl)urea is Cc1nc(NC(=O)NCC#N)sc1C.
What is the InChIKey of 1-(cyanomethyl)-3-(4,5-dimethyl-1,3-thiazol-2-yl)urea?
The InChIKey is XNPBFOBYINVUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4OS/c1-5-6(2)14-8(11-5)12-7(13)10-4-3-9/h4H2,1-2H3,(H2,10,11,12,13).
What are the key properties of 1-(cyanomethyl)-3-(4,5-dimethyl-1,3-thiazol-2-yl)urea?
1-(cyanomethyl)-3-(4,5-dimethyl-1,3-thiazol-2-yl)urea has a molecular weight of 210.26 g/mol, XLogP of 1.41, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyanomethyl)-3-(4,5-dimethyl-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 108864824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).