4-chloro-2-[[2-methyl-3-(methylamino)propyl]amino]-1,3-thiazole-5-carbonitrile

C9H13ClN4S — CID 106596127

IUPAC4-chloro-2-[[2-methyl-3-(methylamino)propyl]amino]-1,3-thiazole-5-carbonitrile
SMILESCNCC(C)CNc1nc(Cl)c(C#N)s1
InChIInChI=1S/C9H13ClN4S/c1-6(4-12-2)5-13-9-14-8(10)7(3-11)15-9/h6,12H,4-5H2,1-2H3,(H,13,14)
InChIKeyGCAJBJOVLSCBLY-UHFFFAOYSA-N
MW244.75 g/mol
LogP1.94
Rot. Bonds5

About 4-chloro-2-[[2-methyl-3-(methylamino)propyl]amino]-1,3-thiazole-5-carbonitrile

4-chloro-2-[[2-methyl-3-(methylamino)propyl]amino]-1,3-thiazole-5-carbonitrile (PubChem CID 106596127) has the molecular formula C9H13ClN4S and a molecular weight of 244.75 g/mol. Its IUPAC name is 4-chloro-2-[[2-methyl-3-(methylamino)propyl]amino]-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-[[2-methyl-3-(methylamino)propyl]amino]-1,3-thiazole-5-carbonitrile
PubChem CID106596127
Molecular FormulaC9H13ClN4S
Molecular Weight244.75 g/mol
Exact Mass244.05
IUPAC Name4-chloro-2-[[2-methyl-3-(methylamino)propyl]amino]-1,3-thiazole-5-carbonitrile
SMILESCNCC(C)CNc1nc(Cl)c(C#N)s1
InChIInChI=1S/C9H13ClN4S/c1-6(4-12-2)5-13-9-14-8(10)7(3-11)15-9/h6,12H,4-5H2,1-2H3,(H,13,14)
InChIKeyGCAJBJOVLSCBLY-UHFFFAOYSA-N
XLogP1.94
TPSA60.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.75
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[2-methyl-3-(methylamino)propyl]amino]-1,3-thiazole-5-carbonitrile?
The IUPAC name of 4-chloro-2-[[2-methyl-3-(methylamino)propyl]amino]-1,3-thiazole-5-carbonitrile (CID 106596127) is 4-chloro-2-[[2-methyl-3-(methylamino)propyl]amino]-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 4-chloro-2-[[2-methyl-3-(methylamino)propyl]amino]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 4-chloro-2-[[2-methyl-3-(methylamino)propyl]amino]-1,3-thiazole-5-carbonitrile is CNCC(C)CNc1nc(Cl)c(C#N)s1.
What is the InChIKey of 4-chloro-2-[[2-methyl-3-(methylamino)propyl]amino]-1,3-thiazole-5-carbonitrile?
The InChIKey is GCAJBJOVLSCBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN4S/c1-6(4-12-2)5-13-9-14-8(10)7(3-11)15-9/h6,12H,4-5H2,1-2H3,(H,13,14).
What are the key properties of 4-chloro-2-[[2-methyl-3-(methylamino)propyl]amino]-1,3-thiazole-5-carbonitrile?
4-chloro-2-[[2-methyl-3-(methylamino)propyl]amino]-1,3-thiazole-5-carbonitrile has a molecular weight of 244.75 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[2-methyl-3-(methylamino)propyl]amino]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 106596127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).