2-[(1-amino-3-methylbutan-2-yl)amino]-4-chloro-1,3-thiazole-5-carbonitrile

C9H13ClN4S — CID 106596046

IUPAC2-[(1-amino-3-methylbutan-2-yl)amino]-4-chloro-1,3-thiazole-5-carbonitrile
SMILESCC(C)C(CN)Nc1nc(Cl)c(C#N)s1
InChIInChI=1S/C9H13ClN4S/c1-5(2)6(3-11)13-9-14-8(10)7(4-12)15-9/h5-6H,3,11H2,1-2H3,(H,13,14)
InChIKeyNWSNLZGSBFXSAE-UHFFFAOYSA-N
MW244.75 g/mol
LogP2.06
Rot. Bonds4

About 2-[(1-amino-3-methylbutan-2-yl)amino]-4-chloro-1,3-thiazole-5-carbonitrile

2-[(1-amino-3-methylbutan-2-yl)amino]-4-chloro-1,3-thiazole-5-carbonitrile (PubChem CID 106596046) has the molecular formula C9H13ClN4S and a molecular weight of 244.75 g/mol. Its IUPAC name is 2-[(1-amino-3-methylbutan-2-yl)amino]-4-chloro-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[(1-amino-3-methylbutan-2-yl)amino]-4-chloro-1,3-thiazole-5-carbonitrile
PubChem CID106596046
Molecular FormulaC9H13ClN4S
Molecular Weight244.75 g/mol
Exact Mass244.05
IUPAC Name2-[(1-amino-3-methylbutan-2-yl)amino]-4-chloro-1,3-thiazole-5-carbonitrile
SMILESCC(C)C(CN)Nc1nc(Cl)c(C#N)s1
InChIInChI=1S/C9H13ClN4S/c1-5(2)6(3-11)13-9-14-8(10)7(4-12)15-9/h5-6H,3,11H2,1-2H3,(H,13,14)
InChIKeyNWSNLZGSBFXSAE-UHFFFAOYSA-N
XLogP2.06
TPSA74.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.75
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-amino-3-methylbutan-2-yl)amino]-4-chloro-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[(1-amino-3-methylbutan-2-yl)amino]-4-chloro-1,3-thiazole-5-carbonitrile (CID 106596046) is 2-[(1-amino-3-methylbutan-2-yl)amino]-4-chloro-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[(1-amino-3-methylbutan-2-yl)amino]-4-chloro-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[(1-amino-3-methylbutan-2-yl)amino]-4-chloro-1,3-thiazole-5-carbonitrile is CC(C)C(CN)Nc1nc(Cl)c(C#N)s1.
What is the InChIKey of 2-[(1-amino-3-methylbutan-2-yl)amino]-4-chloro-1,3-thiazole-5-carbonitrile?
The InChIKey is NWSNLZGSBFXSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN4S/c1-5(2)6(3-11)13-9-14-8(10)7(4-12)15-9/h5-6H,3,11H2,1-2H3,(H,13,14).
What are the key properties of 2-[(1-amino-3-methylbutan-2-yl)amino]-4-chloro-1,3-thiazole-5-carbonitrile?
2-[(1-amino-3-methylbutan-2-yl)amino]-4-chloro-1,3-thiazole-5-carbonitrile has a molecular weight of 244.75 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-amino-3-methylbutan-2-yl)amino]-4-chloro-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 106596046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).