[1-[6-[N-(carbamothioylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]thiourea

C11H15N7S2 — CID 3940512

IUPAC[1-[6-[N-(carbamothioylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]thiourea
SMILESCC(=NNC(N)=S)c1cccc(C(C)=NNC(N)=S)n1
InChIInChI=1S/C11H15N7S2/c1-6(15-17-10(12)19)8-4-3-5-9(14-8)7(2)16-18-11(13)20/h3-5H,1-2H3,(H3,12,17,19)(H3,13,18,20)
InChIKeyAKMAMTPCEONUFQ-UHFFFAOYSA-N
MW309.42 g/mol
LogP0.20
Rot. Bonds4

About [1-[6-[N-(carbamothioylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]thiourea

[1-[6-[N-(carbamothioylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]thiourea (PubChem CID 3940512) has the molecular formula C11H15N7S2 and a molecular weight of 309.42 g/mol. Its IUPAC name is [1-[6-[N-(carbamothioylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]thiourea.

Molecular Properties

Compound Name[1-[6-[N-(carbamothioylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]thiourea
PubChem CID3940512
Molecular FormulaC11H15N7S2
Molecular Weight309.42 g/mol
Exact Mass309.08
IUPAC Name[1-[6-[N-(carbamothioylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]thiourea
SMILESCC(=NNC(N)=S)c1cccc(C(C)=NNC(N)=S)n1
InChIInChI=1S/C11H15N7S2/c1-6(15-17-10(12)19)8-4-3-5-9(14-8)7(2)16-18-11(13)20/h3-5H,1-2H3,(H3,12,17,19)(H3,13,18,20)
InChIKeyAKMAMTPCEONUFQ-UHFFFAOYSA-N
XLogP0.20
TPSA113.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

aluminum (1-pyridin-2-ylethylideneamino)thiourea
CID 50910891
(1-pyridin-2-ylethylideneamino)thiourea;rhodium
CID 175077366
3-[(E)-1-[6-[(Z)-N-(diethylcarbamothioylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-1,1-diethylthiourea
CID 5465930
(1-phenylethylideneamino)thiourea
CID 912962
1-cyclohexyl-3-[1-[6-[N-(cyclohexylcarbamothioylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]thiourea
CID 162344959
[1-(2-methylphenyl)ethylideneamino]thiourea
CID 76872325
[(E)-1-[4-[(E)-N-(1-aminoethenylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]thiourea
CID 166735098
N-[(E)-1-[6-[(E)-C-methyl-N-(propanoylamino)carbonimidoyl]-2-pyridinyl]ethylideneamino]propanamide;dihydrochloride
CID 172954645
[(Z)-1-pyrazin-2-ylethylideneamino]thiourea
CID 5375406
1-(3-chlorophenyl)-3-[1-[6-[N-[(3-chlorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]thiourea
CID 3005049
[(Z)-1-(4-phenylphenyl)ethylideneamino]thiourea
CID 5392292
[(E)-1-(5-ethoxy-2-pyridinyl)ethylideneamino]thiourea
CID 46244949

Frequently Asked Questions

What is the IUPAC name of [1-[6-[N-(carbamothioylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]thiourea?
The IUPAC name of [1-[6-[N-(carbamothioylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]thiourea (CID 3940512) is [1-[6-[N-(carbamothioylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]thiourea.
What is the SMILES notation for [1-[6-[N-(carbamothioylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]thiourea?
The canonical SMILES for [1-[6-[N-(carbamothioylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]thiourea is CC(=NNC(N)=S)c1cccc(C(C)=NNC(N)=S)n1.
What is the InChIKey of [1-[6-[N-(carbamothioylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]thiourea?
The InChIKey is AKMAMTPCEONUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N7S2/c1-6(15-17-10(12)19)8-4-3-5-9(14-8)7(2)16-18-11(13)20/h3-5H,1-2H3,(H3,12,17,19)(H3,13,18,20).
What are the key properties of [1-[6-[N-(carbamothioylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]thiourea?
[1-[6-[N-(carbamothioylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]thiourea has a molecular weight of 309.42 g/mol, XLogP of 0.20, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[N-(carbamothioylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]thiourea is sourced from PubChem (CID 3940512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).