[(E)-1-[3-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]thiourea

C12H16N6S2 — CID 11392688

IUPAC[(E)-1-[3-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]thiourea
SMILESC/C(=N\NC(N)=S)c1cccc(/C(C)=N/NC(N)=S)c1
InChIInChI=1S/C12H16N6S2/c1-7(15-17-11(13)19)9-4-3-5-10(6-9)8(2)16-18-12(14)20/h3-6H,1-2H3,(H3,13,17,19)(H3,14,18,20)/b15-7+,16-8+
InChIKeyYWQDIJCAXICZIA-BGPOSVGRSA-N
MW308.44 g/mol
LogP0.80
Rot. Bonds4

About [(E)-1-[3-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]thiourea

[(E)-1-[3-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]thiourea (PubChem CID 11392688) has the molecular formula C12H16N6S2 and a molecular weight of 308.44 g/mol. Its IUPAC name is [(E)-1-[3-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-1-[3-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]thiourea
PubChem CID11392688
Molecular FormulaC12H16N6S2
Molecular Weight308.44 g/mol
Exact Mass308.09
IUPAC Name[(E)-1-[3-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]thiourea
SMILESC/C(=N\NC(N)=S)c1cccc(/C(C)=N/NC(N)=S)c1
InChIInChI=1S/C12H16N6S2/c1-7(15-17-11(13)19)9-4-3-5-10(6-9)8(2)16-18-12(14)20/h3-6H,1-2H3,(H3,13,17,19)(H3,14,18,20)/b15-7+,16-8+
InChIKeyYWQDIJCAXICZIA-BGPOSVGRSA-N
XLogP0.80
TPSA100.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of [(E)-1-[3-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]thiourea?
The IUPAC name of [(E)-1-[3-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]thiourea (CID 11392688) is [(E)-1-[3-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]thiourea.
What is the SMILES notation for [(E)-1-[3-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]thiourea?
The canonical SMILES for [(E)-1-[3-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]thiourea is C/C(=N\NC(N)=S)c1cccc(/C(C)=N/NC(N)=S)c1.
What is the InChIKey of [(E)-1-[3-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]thiourea?
The InChIKey is YWQDIJCAXICZIA-BGPOSVGRSA-N. The full InChI is InChI=1S/C12H16N6S2/c1-7(15-17-11(13)19)9-4-3-5-10(6-9)8(2)16-18-12(14)20/h3-6H,1-2H3,(H3,13,17,19)(H3,14,18,20)/b15-7+,16-8+.
What are the key properties of [(E)-1-[3-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]thiourea?
[(E)-1-[3-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]thiourea has a molecular weight of 308.44 g/mol, XLogP of 0.80, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[3-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]thiourea is sourced from PubChem (CID 11392688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).