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

C11H17ClN4S — CID 106048456

IUPAC4-chloro-2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-thiazole-5-carbonitrile
SMILESCC(C)N(C)CCCNc1nc(Cl)c(C#N)s1
InChIInChI=1S/C11H17ClN4S/c1-8(2)16(3)6-4-5-14-11-15-10(12)9(7-13)17-11/h8H,4-6H2,1-3H3,(H,14,15)
InChIKeyFSXHEERWCKFPAP-UHFFFAOYSA-N
MW272.81 g/mol
LogP2.81
Rot. Bonds6

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

4-chloro-2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-thiazole-5-carbonitrile (PubChem CID 106048456) has the molecular formula C11H17ClN4S and a molecular weight of 272.81 g/mol. Its IUPAC name is 4-chloro-2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-thiazole-5-carbonitrile
PubChem CID106048456
Molecular FormulaC11H17ClN4S
Molecular Weight272.81 g/mol
Exact Mass272.09
IUPAC Name4-chloro-2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-thiazole-5-carbonitrile
SMILESCC(C)N(C)CCCNc1nc(Cl)c(C#N)s1
InChIInChI=1S/C11H17ClN4S/c1-8(2)16(3)6-4-5-14-11-15-10(12)9(7-13)17-11/h8H,4-6H2,1-3H3,(H,14,15)
InChIKeyFSXHEERWCKFPAP-UHFFFAOYSA-N
XLogP2.81
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.81
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-chloro-2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-thiazole-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-thiazole-5-carbonitrile?
The IUPAC name of 4-chloro-2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-thiazole-5-carbonitrile (CID 106048456) is 4-chloro-2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 4-chloro-2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 4-chloro-2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-thiazole-5-carbonitrile is CC(C)N(C)CCCNc1nc(Cl)c(C#N)s1.
What is the InChIKey of 4-chloro-2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-thiazole-5-carbonitrile?
The InChIKey is FSXHEERWCKFPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN4S/c1-8(2)16(3)6-4-5-14-11-15-10(12)9(7-13)17-11/h8H,4-6H2,1-3H3,(H,14,15).
What are the key properties of 4-chloro-2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-thiazole-5-carbonitrile?
4-chloro-2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-thiazole-5-carbonitrile has a molecular weight of 272.81 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 106048456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).