3-amino-5-[2-(3-hydroxypropylsulfanyl)ethylamino]-1,2-thiazole-4-carbonitrile

C9H14N4OS2 — CID 106311997

IUPAC3-amino-5-[2-(3-hydroxypropylsulfanyl)ethylamino]-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(N)nsc1NCCSCCCO
InChIInChI=1S/C9H14N4OS2/c10-6-7-8(11)13-16-9(7)12-2-5-15-4-1-3-14/h12,14H,1-5H2,(H2,11,13)
InChIKeyRDAPYLLVRAAVEL-UHFFFAOYSA-N
MW258.37 g/mol
LogP1.12
Rot. Bonds7

About 3-amino-5-[2-(3-hydroxypropylsulfanyl)ethylamino]-1,2-thiazole-4-carbonitrile

3-amino-5-[2-(3-hydroxypropylsulfanyl)ethylamino]-1,2-thiazole-4-carbonitrile (PubChem CID 106311997) has the molecular formula C9H14N4OS2 and a molecular weight of 258.37 g/mol. Its IUPAC name is 3-amino-5-[2-(3-hydroxypropylsulfanyl)ethylamino]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-amino-5-[2-(3-hydroxypropylsulfanyl)ethylamino]-1,2-thiazole-4-carbonitrile
PubChem CID106311997
Molecular FormulaC9H14N4OS2
Molecular Weight258.37 g/mol
Exact Mass258.06
IUPAC Name3-amino-5-[2-(3-hydroxypropylsulfanyl)ethylamino]-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(N)nsc1NCCSCCCO
InChIInChI=1S/C9H14N4OS2/c10-6-7-8(11)13-16-9(7)12-2-5-15-4-1-3-14/h12,14H,1-5H2,(H2,11,13)
InChIKeyRDAPYLLVRAAVEL-UHFFFAOYSA-N
XLogP1.12
TPSA94.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-(3-cyclopropylpropylamino)-1,2-thiazole-4-carbonitrile
CID 103384602
3-amino-5-(2-methylsulfonylethylamino)-1,2-thiazole-4-carbonitrile
CID 103383141
3-[(3-amino-4-cyano-1,2-thiazol-5-yl)amino]-N,N-dimethylpropanamide
CID 103383150
3-amino-5-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]-1,2-thiazole-4-carbonitrile
CID 103384090
3-amino-5-[2-(2-methylpropoxy)ethylamino]-1,2-thiazole-4-carbonitrile
CID 103384556
3-amino-5-[(3-oxo-3-piperidin-1-ylpropyl)amino]-1,2-thiazole-4-carbonitrile
CID 103384118
3-amino-5-(2-but-3-enoxyethylamino)-1,2-thiazole-4-carbonitrile
CID 106412796
2-[(3-amino-4-cyano-1,2-thiazol-5-yl)amino]-N-ethylacetamide
CID 103382963
3-amino-5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-1,2-thiazole-4-carbonitrile
CID 103383493
3-amino-5-[(3-hydroxycyclohexyl)methylamino]-1,2-thiazole-4-carbonitrile
CID 106138970
3-amino-5-[(4-ethylcyclohexyl)methylamino]-1,2-thiazole-4-carbonitrile
CID 103383180
3-amino-5-(1,2,4-oxadiazol-3-ylmethylamino)-1,2-thiazole-4-carbonitrile
CID 106412732

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[2-(3-hydroxypropylsulfanyl)ethylamino]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-amino-5-[2-(3-hydroxypropylsulfanyl)ethylamino]-1,2-thiazole-4-carbonitrile (CID 106311997) is 3-amino-5-[2-(3-hydroxypropylsulfanyl)ethylamino]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-amino-5-[2-(3-hydroxypropylsulfanyl)ethylamino]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-amino-5-[2-(3-hydroxypropylsulfanyl)ethylamino]-1,2-thiazole-4-carbonitrile is N#Cc1c(N)nsc1NCCSCCCO.
What is the InChIKey of 3-amino-5-[2-(3-hydroxypropylsulfanyl)ethylamino]-1,2-thiazole-4-carbonitrile?
The InChIKey is RDAPYLLVRAAVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4OS2/c10-6-7-8(11)13-16-9(7)12-2-5-15-4-1-3-14/h12,14H,1-5H2,(H2,11,13).
What are the key properties of 3-amino-5-[2-(3-hydroxypropylsulfanyl)ethylamino]-1,2-thiazole-4-carbonitrile?
3-amino-5-[2-(3-hydroxypropylsulfanyl)ethylamino]-1,2-thiazole-4-carbonitrile has a molecular weight of 258.37 g/mol, XLogP of 1.12, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[2-(3-hydroxypropylsulfanyl)ethylamino]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 106311997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).