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

C7H9N3S — CID 15373831

IUPAC(4,5-dimethyl-1,3-thiazol-2-yl)-methylcyanamide
SMILESCc1nc(N(C)C#N)sc1C
InChIInChI=1S/C7H9N3S/c1-5-6(2)11-7(9-5)10(3)4-8/h1-3H3
InChIKeyLSMXDPVYZSKKOI-UHFFFAOYSA-N
MW167.24 g/mol
LogP1.68
Rot. Bonds1

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

(4,5-dimethyl-1,3-thiazol-2-yl)-methylcyanamide (PubChem CID 15373831) has the molecular formula C7H9N3S and a molecular weight of 167.24 g/mol. Its IUPAC name is (4,5-dimethyl-1,3-thiazol-2-yl)-methylcyanamide.

Molecular Properties

Compound Name(4,5-dimethyl-1,3-thiazol-2-yl)-methylcyanamide
PubChem CID15373831
Molecular FormulaC7H9N3S
Molecular Weight167.24 g/mol
Exact Mass167.05
IUPAC Name(4,5-dimethyl-1,3-thiazol-2-yl)-methylcyanamide
SMILESCc1nc(N(C)C#N)sc1C
InChIInChI=1S/C7H9N3S/c1-5-6(2)11-7(9-5)10(3)4-8/h1-3H3
InChIKeyLSMXDPVYZSKKOI-UHFFFAOYSA-N
XLogP1.68
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.24
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

CID 73238
CID 73238
CID 73237
CID 73237
CID 16211387
CID 16211387
CID 12910389
CID 12910389
CID 17763823
CID 17763823
CID 70658294
CID 70658294
CID 84762940
CID 84762940
CID 13878932
CID 13878932
CID 12488408
CID 12488408
CID 129934091
CID 129934091
CID 65169956
CID 65169956
CID 83854192
CID 83854192

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethyl-1,3-thiazol-2-yl)-methylcyanamide?
The IUPAC name of (4,5-dimethyl-1,3-thiazol-2-yl)-methylcyanamide (CID 15373831) is (4,5-dimethyl-1,3-thiazol-2-yl)-methylcyanamide.
What is the SMILES notation for (4,5-dimethyl-1,3-thiazol-2-yl)-methylcyanamide?
The canonical SMILES for (4,5-dimethyl-1,3-thiazol-2-yl)-methylcyanamide is Cc1nc(N(C)C#N)sc1C.
What is the InChIKey of (4,5-dimethyl-1,3-thiazol-2-yl)-methylcyanamide?
The InChIKey is LSMXDPVYZSKKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3S/c1-5-6(2)11-7(9-5)10(3)4-8/h1-3H3.
What are the key properties of (4,5-dimethyl-1,3-thiazol-2-yl)-methylcyanamide?
(4,5-dimethyl-1,3-thiazol-2-yl)-methylcyanamide has a molecular weight of 167.24 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethyl-1,3-thiazol-2-yl)-methylcyanamide is sourced from PubChem (CID 15373831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).