3,5-diamino-6-chloro-N-[[(1,1-dioxothiolan-3-yl)hydrazinylidene]methyl]pyrazine-2-carboxamide;hydrate

C10H16ClN7O4S — CID 162223438

IUPAC3,5-diamino-6-chloro-N-[[(1,1-dioxothiolan-3-yl)hydrazinylidene]methyl]pyrazine-2-carboxamide;hydrate
SMILESNc1nc(N)c(C(=O)NC=NNC2CCS(=O)(=O)C2)nc1Cl.O
InChIInChI=1S/C10H14ClN7O3S.H2O/c11-7-9(13)17-8(12)6(16-7)10(19)14-4-15-18-5-1-2-22(20,21)3-5;/h4-5,18H,1-3H2,(H4,12,13,17)(H,14,15,19);1H2
InChIKeyZULAWPWZPUHKNH-UHFFFAOYSA-N
MW365.80 g/mol
LogP-2.08
Rot. Bonds4

About 3,5-diamino-6-chloro-N-[[(1,1-dioxothiolan-3-yl)hydrazinylidene]methyl]pyrazine-2-carboxamide;hydrate

3,5-diamino-6-chloro-N-[[(1,1-dioxothiolan-3-yl)hydrazinylidene]methyl]pyrazine-2-carboxamide;hydrate (PubChem CID 162223438) has the molecular formula C10H16ClN7O4S and a molecular weight of 365.80 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[[(1,1-dioxothiolan-3-yl)hydrazinylidene]methyl]pyrazine-2-carboxamide;hydrate.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[[(1,1-dioxothiolan-3-yl)hydrazinylidene]methyl]pyrazine-2-carboxamide;hydrate
PubChem CID162223438
Molecular FormulaC10H16ClN7O4S
Molecular Weight365.80 g/mol
Exact Mass365.07
IUPAC Name3,5-diamino-6-chloro-N-[[(1,1-dioxothiolan-3-yl)hydrazinylidene]methyl]pyrazine-2-carboxamide;hydrate
SMILESNc1nc(N)c(C(=O)NC=NNC2CCS(=O)(=O)C2)nc1Cl.O
InChIInChI=1S/C10H14ClN7O3S.H2O/c11-7-9(13)17-8(12)6(16-7)10(19)14-4-15-18-5-1-2-22(20,21)3-5;/h4-5,18H,1-3H2,(H4,12,13,17)(H,14,15,19);1H2
InChIKeyZULAWPWZPUHKNH-UHFFFAOYSA-N
XLogP-2.08
TPSA196.95 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.80
LogP ≤ 5-2.08
H-Bond Donors ≤ 54
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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Related Compounds

3,5-diamino-6-chloro-N-[(E)-hydrazinylidenemethyl]pyrazine-2-carboxamide;hydrochloride
CID 135568542
3-amino-6-chloro-5-(propan-2-ylamino)-N-[(1,3-thiazolidin-2-ylhydrazinylidene)methyl]pyrazine-2-carboxamide
CID 173428712
3,5-diamino-6-chloro-N-[(E)-[(2,4-dimethylphenyl)methylhydrazinylidene]methyl]pyrazine-2-carboxamide
CID 135596587
3,5-diamino-N-[(3S)-1,1-bis[3-[4-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]phenyl]propyl]piperidin-1-ium-3-yl]-6-chloropyrazine-2-carboxamide
CID 137440362
(3R)-1,1-dioxo-N-[(Z)-2,2,2-trichloroethylideneamino]thiolan-3-amine
CID 40549338
5-amino-N-(1,1-dioxothiolan-3-yl)-2H-triazole-4-carboxamide
CID 110484766
3,5-diamino-6-chloro-N-[2-(diaminomethylideneamino)ethyl]pyrazine-2-carboxamide
CID 14406036
2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]pyridine-3-carboxamide
CID 6595863
4-N-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrimidine-4,6-diamine
CID 80786199
3,5-diamino-6-chloro-N-(1,3-diazaspiro[4.5]dec-2-en-2-yl)pyrazine-2-carboxamide
CID 59334205
5-amino-6-[(1,1-dioxothiolan-3-yl)amino]pyridine-2-carboxylic acid
CID 114405135
5-amino-N-(1,1-dioxothiolan-3-yl)-1,3,4-thiadiazole-2-carboxamide
CID 80617754

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[[(1,1-dioxothiolan-3-yl)hydrazinylidene]methyl]pyrazine-2-carboxamide;hydrate?
The IUPAC name of 3,5-diamino-6-chloro-N-[[(1,1-dioxothiolan-3-yl)hydrazinylidene]methyl]pyrazine-2-carboxamide;hydrate (CID 162223438) is 3,5-diamino-6-chloro-N-[[(1,1-dioxothiolan-3-yl)hydrazinylidene]methyl]pyrazine-2-carboxamide;hydrate.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[[(1,1-dioxothiolan-3-yl)hydrazinylidene]methyl]pyrazine-2-carboxamide;hydrate?
The canonical SMILES for 3,5-diamino-6-chloro-N-[[(1,1-dioxothiolan-3-yl)hydrazinylidene]methyl]pyrazine-2-carboxamide;hydrate is Nc1nc(N)c(C(=O)NC=NNC2CCS(=O)(=O)C2)nc1Cl.O.
What is the InChIKey of 3,5-diamino-6-chloro-N-[[(1,1-dioxothiolan-3-yl)hydrazinylidene]methyl]pyrazine-2-carboxamide;hydrate?
The InChIKey is ZULAWPWZPUHKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN7O3S.H2O/c11-7-9(13)17-8(12)6(16-7)10(19)14-4-15-18-5-1-2-22(20,21)3-5;/h4-5,18H,1-3H2,(H4,12,13,17)(H,14,15,19);1H2.
What are the key properties of 3,5-diamino-6-chloro-N-[[(1,1-dioxothiolan-3-yl)hydrazinylidene]methyl]pyrazine-2-carboxamide;hydrate?
3,5-diamino-6-chloro-N-[[(1,1-dioxothiolan-3-yl)hydrazinylidene]methyl]pyrazine-2-carboxamide;hydrate has a molecular weight of 365.80 g/mol, XLogP of -2.08, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[[(1,1-dioxothiolan-3-yl)hydrazinylidene]methyl]pyrazine-2-carboxamide;hydrate is sourced from PubChem (CID 162223438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).