3-chloro-5-(cyclopropylmethylamino)-1,2-thiazole-4-carbonitrile

C8H8ClN3S — CID 131159941

IUPAC3-chloro-5-(cyclopropylmethylamino)-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1NCC1CC1
InChIInChI=1S/C8H8ClN3S/c9-7-6(3-10)8(13-12-7)11-4-5-1-2-5/h5,11H,1-2,4H2
InChIKeyXPMLRWMUEXOPRC-UHFFFAOYSA-N
MW213.69 g/mol
LogP2.49
Rot. Bonds3

About 3-chloro-5-(cyclopropylmethylamino)-1,2-thiazole-4-carbonitrile

3-chloro-5-(cyclopropylmethylamino)-1,2-thiazole-4-carbonitrile (PubChem CID 131159941) has the molecular formula C8H8ClN3S and a molecular weight of 213.69 g/mol. Its IUPAC name is 3-chloro-5-(cyclopropylmethylamino)-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-(cyclopropylmethylamino)-1,2-thiazole-4-carbonitrile
PubChem CID131159941
Molecular FormulaC8H8ClN3S
Molecular Weight213.69 g/mol
Exact Mass213.01
IUPAC Name3-chloro-5-(cyclopropylmethylamino)-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1NCC1CC1
InChIInChI=1S/C8H8ClN3S/c9-7-6(3-10)8(13-12-7)11-4-5-1-2-5/h5,11H,1-2,4H2
InChIKeyXPMLRWMUEXOPRC-UHFFFAOYSA-N
XLogP2.49
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.69
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(cyclopropylmethylamino)-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-(cyclopropylmethylamino)-1,2-thiazole-4-carbonitrile (CID 131159941) is 3-chloro-5-(cyclopropylmethylamino)-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-(cyclopropylmethylamino)-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-(cyclopropylmethylamino)-1,2-thiazole-4-carbonitrile is N#Cc1c(Cl)nsc1NCC1CC1.
What is the InChIKey of 3-chloro-5-(cyclopropylmethylamino)-1,2-thiazole-4-carbonitrile?
The InChIKey is XPMLRWMUEXOPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3S/c9-7-6(3-10)8(13-12-7)11-4-5-1-2-5/h5,11H,1-2,4H2.
What are the key properties of 3-chloro-5-(cyclopropylmethylamino)-1,2-thiazole-4-carbonitrile?
3-chloro-5-(cyclopropylmethylamino)-1,2-thiazole-4-carbonitrile has a molecular weight of 213.69 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(cyclopropylmethylamino)-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 131159941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).