3-chloro-5-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-1,2-thiazole-4-carbonitrile

C14H21ClN4S — CID 47357868

IUPAC3-chloro-5-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-1,2-thiazole-4-carbonitrile
SMILESCC1CCCC(CNc2snc(Cl)c2C#N)(N(C)C)C1
InChIInChI=1S/C14H21ClN4S/c1-10-5-4-6-14(7-10,19(2)3)9-17-13-11(8-16)12(15)18-20-13/h10,17H,4-7,9H2,1-3H3
InChIKeyDSKGZCNHZPJCGC-UHFFFAOYSA-N
MW312.87 g/mol
LogP3.59
Rot. Bonds4

About 3-chloro-5-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-1,2-thiazole-4-carbonitrile

3-chloro-5-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-1,2-thiazole-4-carbonitrile (PubChem CID 47357868) has the molecular formula C14H21ClN4S and a molecular weight of 312.87 g/mol. Its IUPAC name is 3-chloro-5-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-1,2-thiazole-4-carbonitrile
PubChem CID47357868
Molecular FormulaC14H21ClN4S
Molecular Weight312.87 g/mol
Exact Mass312.12
IUPAC Name3-chloro-5-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-1,2-thiazole-4-carbonitrile
SMILESCC1CCCC(CNc2snc(Cl)c2C#N)(N(C)C)C1
InChIInChI=1S/C14H21ClN4S/c1-10-5-4-6-14(7-10,19(2)3)9-17-13-11(8-16)12(15)18-20-13/h10,17H,4-7,9H2,1-3H3
InChIKeyDSKGZCNHZPJCGC-UHFFFAOYSA-N
XLogP3.59
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.87
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-1,2-thiazole-4-carbonitrile (CID 47357868) is 3-chloro-5-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-1,2-thiazole-4-carbonitrile is CC1CCCC(CNc2snc(Cl)c2C#N)(N(C)C)C1.
What is the InChIKey of 3-chloro-5-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-1,2-thiazole-4-carbonitrile?
The InChIKey is DSKGZCNHZPJCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4S/c1-10-5-4-6-14(7-10,19(2)3)9-17-13-11(8-16)12(15)18-20-13/h10,17H,4-7,9H2,1-3H3.
What are the key properties of 3-chloro-5-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-1,2-thiazole-4-carbonitrile?
3-chloro-5-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-1,2-thiazole-4-carbonitrile has a molecular weight of 312.87 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 47357868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).