3-chloro-5-[[(3S)-3-hydroxybutyl]amino]-1,2-thiazole-4-carbonitrile

C8H10ClN3OS — CID 130646571

IUPAC3-chloro-5-[[(3S)-3-hydroxybutyl]amino]-1,2-thiazole-4-carbonitrile
SMILESC[C@H](O)CCNc1snc(Cl)c1C#N
InChIInChI=1S/C8H10ClN3OS/c1-5(13)2-3-11-8-6(4-10)7(9)12-14-8/h5,11,13H,2-3H2,1H3/t5-/m0/s1
InChIKeyVTDTWQFIINSFHI-YFKPBYRVSA-N
MW231.71 g/mol
LogP1.85
Rot. Bonds4

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

3-chloro-5-[[(3S)-3-hydroxybutyl]amino]-1,2-thiazole-4-carbonitrile (PubChem CID 130646571) has the molecular formula C8H10ClN3OS and a molecular weight of 231.71 g/mol. Its IUPAC name is 3-chloro-5-[[(3S)-3-hydroxybutyl]amino]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-[[(3S)-3-hydroxybutyl]amino]-1,2-thiazole-4-carbonitrile
PubChem CID130646571
Molecular FormulaC8H10ClN3OS
Molecular Weight231.71 g/mol
Exact Mass231.02
IUPAC Name3-chloro-5-[[(3S)-3-hydroxybutyl]amino]-1,2-thiazole-4-carbonitrile
SMILESC[C@H](O)CCNc1snc(Cl)c1C#N
InChIInChI=1S/C8H10ClN3OS/c1-5(13)2-3-11-8-6(4-10)7(9)12-14-8/h5,11,13H,2-3H2,1H3/t5-/m0/s1
InChIKeyVTDTWQFIINSFHI-YFKPBYRVSA-N
XLogP1.85
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.71
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-5-(2-methoxyethylamino)-1,2-thiazole-4-carbonitrile
CID 47214811
3-chloro-5-(3-hydroxybutan-2-ylamino)-1,2-thiazole-4-carbonitrile
CID 130628670
3-chloro-5-[[(2S)-1-hydroxypropan-2-yl]amino]-1,2-thiazole-4-carbonitrile
CID 130687983
3-chloro-5-[2-(diethylamino)ethylamino]-1,2-thiazole-4-carbonitrile
CID 133381321
3-chloro-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1,2-thiazole-4-carbonitrile
CID 133337969
3-chloro-5-[[2-(dimethylamino)-2-methylpropyl]amino]-1,2-thiazole-4-carbonitrile
CID 133425145
3-chloro-5-[(3-hydroxy-3-phenylbutyl)amino]-1,2-thiazole-4-carbonitrile
CID 133495653
3-chloro-5-(cyclopropylmethylamino)-1,2-thiazole-4-carbonitrile
CID 131159941
N-(3-chloro-4-cyano-1,2-thiazol-5-yl)-2,2-dimethylpropanamide
CID 19433807
3-chloro-5-[(1-propylcyclopropyl)methylamino]-1,2-thiazole-4-carbonitrile
CID 133380535
3-methyl-5-(5-methylhexylamino)-1,2-thiazole-4-carbonitrile
CID 115327250
3,4-dichloro-N-[2-[(3-chloro-4-cyano-1,2-thiazol-5-yl)amino]ethyl]benzamide
CID 78899210

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[(3S)-3-hydroxybutyl]amino]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-[[(3S)-3-hydroxybutyl]amino]-1,2-thiazole-4-carbonitrile (CID 130646571) is 3-chloro-5-[[(3S)-3-hydroxybutyl]amino]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-[[(3S)-3-hydroxybutyl]amino]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-[[(3S)-3-hydroxybutyl]amino]-1,2-thiazole-4-carbonitrile is C[C@H](O)CCNc1snc(Cl)c1C#N.
What is the InChIKey of 3-chloro-5-[[(3S)-3-hydroxybutyl]amino]-1,2-thiazole-4-carbonitrile?
The InChIKey is VTDTWQFIINSFHI-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H10ClN3OS/c1-5(13)2-3-11-8-6(4-10)7(9)12-14-8/h5,11,13H,2-3H2,1H3/t5-/m0/s1.
What are the key properties of 3-chloro-5-[[(3S)-3-hydroxybutyl]amino]-1,2-thiazole-4-carbonitrile?
3-chloro-5-[[(3S)-3-hydroxybutyl]amino]-1,2-thiazole-4-carbonitrile has a molecular weight of 231.71 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[(3S)-3-hydroxybutyl]amino]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 130646571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).