4-cyclopropyl-2-(dimethylamino)-1,3-thiazole-5-carbothioamide

C9H13N3S2 — CID 82437944

IUPAC4-cyclopropyl-2-(dimethylamino)-1,3-thiazole-5-carbothioamide
SMILESCN(C)c1nc(C2CC2)c(C(N)=S)s1
InChIInChI=1S/C9H13N3S2/c1-12(2)9-11-6(5-3-4-5)7(14-9)8(10)13/h5H,3-4H2,1-2H3,(H2,10,13)
InChIKeyRBYWJAUCBVPFBT-UHFFFAOYSA-N
MW227.36 g/mol
LogP1.72
Rot. Bonds3

About 4-cyclopropyl-2-(dimethylamino)-1,3-thiazole-5-carbothioamide

4-cyclopropyl-2-(dimethylamino)-1,3-thiazole-5-carbothioamide (PubChem CID 82437944) has the molecular formula C9H13N3S2 and a molecular weight of 227.36 g/mol. Its IUPAC name is 4-cyclopropyl-2-(dimethylamino)-1,3-thiazole-5-carbothioamide.

Molecular Properties

Compound Name4-cyclopropyl-2-(dimethylamino)-1,3-thiazole-5-carbothioamide
PubChem CID82437944
Molecular FormulaC9H13N3S2
Molecular Weight227.36 g/mol
Exact Mass227.06
IUPAC Name4-cyclopropyl-2-(dimethylamino)-1,3-thiazole-5-carbothioamide
SMILESCN(C)c1nc(C2CC2)c(C(N)=S)s1
InChIInChI=1S/C9H13N3S2/c1-12(2)9-11-6(5-3-4-5)7(14-9)8(10)13/h5H,3-4H2,1-2H3,(H2,10,13)
InChIKeyRBYWJAUCBVPFBT-UHFFFAOYSA-N
XLogP1.72
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.36
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-(dimethylamino)-1,3-thiazole-5-carbothioamide?
The IUPAC name of 4-cyclopropyl-2-(dimethylamino)-1,3-thiazole-5-carbothioamide (CID 82437944) is 4-cyclopropyl-2-(dimethylamino)-1,3-thiazole-5-carbothioamide.
What is the SMILES notation for 4-cyclopropyl-2-(dimethylamino)-1,3-thiazole-5-carbothioamide?
The canonical SMILES for 4-cyclopropyl-2-(dimethylamino)-1,3-thiazole-5-carbothioamide is CN(C)c1nc(C2CC2)c(C(N)=S)s1.
What is the InChIKey of 4-cyclopropyl-2-(dimethylamino)-1,3-thiazole-5-carbothioamide?
The InChIKey is RBYWJAUCBVPFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3S2/c1-12(2)9-11-6(5-3-4-5)7(14-9)8(10)13/h5H,3-4H2,1-2H3,(H2,10,13).
What are the key properties of 4-cyclopropyl-2-(dimethylamino)-1,3-thiazole-5-carbothioamide?
4-cyclopropyl-2-(dimethylamino)-1,3-thiazole-5-carbothioamide has a molecular weight of 227.36 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-(dimethylamino)-1,3-thiazole-5-carbothioamide is sourced from PubChem (CID 82437944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).