3-amino-6-chloro-5-(propan-2-ylamino)-N-[(1,3-thiazolidin-2-ylhydrazinylidene)methyl]pyrazine-2-carboxamide

C12H19ClN8OS — CID 173428712

IUPAC3-amino-6-chloro-5-(propan-2-ylamino)-N-[(1,3-thiazolidin-2-ylhydrazinylidene)methyl]pyrazine-2-carboxamide
SMILESCC(C)Nc1nc(N)c(C(=O)NC=NNC2NCCS2)nc1Cl
InChIInChI=1S/C12H19ClN8OS/c1-6(2)18-10-8(13)19-7(9(14)20-10)11(22)16-5-17-21-12-15-3-4-23-12/h5-6,12,15,21H,3-4H2,1-2H3,(H3,14,18,20)(H,16,17,22)
InChIKeyYPSHZWMSXJQQML-UHFFFAOYSA-N
MW358.86 g/mol
LogP0.42
Rot. Bonds6

About 3-amino-6-chloro-5-(propan-2-ylamino)-N-[(1,3-thiazolidin-2-ylhydrazinylidene)methyl]pyrazine-2-carboxamide

3-amino-6-chloro-5-(propan-2-ylamino)-N-[(1,3-thiazolidin-2-ylhydrazinylidene)methyl]pyrazine-2-carboxamide (PubChem CID 173428712) has the molecular formula C12H19ClN8OS and a molecular weight of 358.86 g/mol. Its IUPAC name is 3-amino-6-chloro-5-(propan-2-ylamino)-N-[(1,3-thiazolidin-2-ylhydrazinylidene)methyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-chloro-5-(propan-2-ylamino)-N-[(1,3-thiazolidin-2-ylhydrazinylidene)methyl]pyrazine-2-carboxamide
PubChem CID173428712
Molecular FormulaC12H19ClN8OS
Molecular Weight358.86 g/mol
Exact Mass358.11
IUPAC Name3-amino-6-chloro-5-(propan-2-ylamino)-N-[(1,3-thiazolidin-2-ylhydrazinylidene)methyl]pyrazine-2-carboxamide
SMILESCC(C)Nc1nc(N)c(C(=O)NC=NNC2NCCS2)nc1Cl
InChIInChI=1S/C12H19ClN8OS/c1-6(2)18-10-8(13)19-7(9(14)20-10)11(22)16-5-17-21-12-15-3-4-23-12/h5-6,12,15,21H,3-4H2,1-2H3,(H3,14,18,20)(H,16,17,22)
InChIKeyYPSHZWMSXJQQML-UHFFFAOYSA-N
XLogP0.42
TPSA129.35 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.86
LogP ≤ 50.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-chloro-5-(propan-2-ylamino)-N-[(1,3-thiazolidin-2-ylhydrazinylidene)methyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-chloro-5-(propan-2-ylamino)-N-[(1,3-thiazolidin-2-ylhydrazinylidene)methyl]pyrazine-2-carboxamide (CID 173428712) is 3-amino-6-chloro-5-(propan-2-ylamino)-N-[(1,3-thiazolidin-2-ylhydrazinylidene)methyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-chloro-5-(propan-2-ylamino)-N-[(1,3-thiazolidin-2-ylhydrazinylidene)methyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-chloro-5-(propan-2-ylamino)-N-[(1,3-thiazolidin-2-ylhydrazinylidene)methyl]pyrazine-2-carboxamide is CC(C)Nc1nc(N)c(C(=O)NC=NNC2NCCS2)nc1Cl.
What is the InChIKey of 3-amino-6-chloro-5-(propan-2-ylamino)-N-[(1,3-thiazolidin-2-ylhydrazinylidene)methyl]pyrazine-2-carboxamide?
The InChIKey is YPSHZWMSXJQQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN8OS/c1-6(2)18-10-8(13)19-7(9(14)20-10)11(22)16-5-17-21-12-15-3-4-23-12/h5-6,12,15,21H,3-4H2,1-2H3,(H3,14,18,20)(H,16,17,22).
What are the key properties of 3-amino-6-chloro-5-(propan-2-ylamino)-N-[(1,3-thiazolidin-2-ylhydrazinylidene)methyl]pyrazine-2-carboxamide?
3-amino-6-chloro-5-(propan-2-ylamino)-N-[(1,3-thiazolidin-2-ylhydrazinylidene)methyl]pyrazine-2-carboxamide has a molecular weight of 358.86 g/mol, XLogP of 0.42, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-chloro-5-(propan-2-ylamino)-N-[(1,3-thiazolidin-2-ylhydrazinylidene)methyl]pyrazine-2-carboxamide is sourced from PubChem (CID 173428712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).