[(E)-1-[4-[(E)-N-(1-aminoethenylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]thiourea

C13H18N6S — CID 166735098

IUPAC[(E)-1-[4-[(E)-N-(1-aminoethenylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]thiourea
SMILESC=C(N)N/N=C(\C)c1ccc(/C(C)=N/NC(N)=S)cc1
InChIInChI=1S/C13H18N6S/c1-8(16-18-10(3)14)11-4-6-12(7-5-11)9(2)17-19-13(15)20/h4-7,18H,3,14H2,1-2H3,(H3,15,19,20)/b16-8+,17-9+
InChIKeyIXZJCRVCJODPDP-GONBZBRSSA-N
MW290.40 g/mol
LogP0.99
Rot. Bonds5

About [(E)-1-[4-[(E)-N-(1-aminoethenylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]thiourea

[(E)-1-[4-[(E)-N-(1-aminoethenylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]thiourea (PubChem CID 166735098) has the molecular formula C13H18N6S and a molecular weight of 290.40 g/mol. Its IUPAC name is [(E)-1-[4-[(E)-N-(1-aminoethenylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-1-[4-[(E)-N-(1-aminoethenylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]thiourea
PubChem CID166735098
Molecular FormulaC13H18N6S
Molecular Weight290.40 g/mol
Exact Mass290.13
IUPAC Name[(E)-1-[4-[(E)-N-(1-aminoethenylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]thiourea
SMILESC=C(N)N/N=C(\C)c1ccc(/C(C)=N/NC(N)=S)cc1
InChIInChI=1S/C13H18N6S/c1-8(16-18-10(3)14)11-4-6-12(7-5-11)9(2)17-19-13(15)20/h4-7,18H,3,14H2,1-2H3,(H3,15,19,20)/b16-8+,17-9+
InChIKeyIXZJCRVCJODPDP-GONBZBRSSA-N
XLogP0.99
TPSA100.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 50.99
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'}

Analyze [(E)-1-[4-[(E)-N-(1-aminoethenylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(E)-1-(4-fluorophenyl)ethylideneamino]thiourea
CID 5397680
[(Z)-1-(4-iodophenyl)ethylideneamino]thiourea
CID 103600904
(1-phenylethylideneamino)thiourea
CID 912962
[(Z)-1-(4-phenylphenyl)ethylideneamino]thiourea
CID 5392292
[1-(4-ethylphenyl)ethylideneamino]thiourea
CID 3004060
[(Z)-1-(4-cyanophenyl)ethylideneamino]thiourea
CID 23024449
[(E)-1-(4-anilinophenyl)ethylideneamino]thiourea
CID 11737693
manganese(2+);[(E)-1-naphthalen-2-ylethylideneamino]thiourea;dichloride
CID 10474226
[(Z)-1-(6-methyl-3-pyridinyl)ethylideneamino]thiourea
CID 5370842
[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]thiourea
CID 5355637
[1-(4-propoxyphenyl)ethylideneamino]thiourea
CID 4529421
[(Z)-1-(3,5-dihydroxyphenyl)ethylideneamino]thiourea
CID 23024423

Frequently Asked Questions

What is the IUPAC name of [(E)-1-[4-[(E)-N-(1-aminoethenylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]thiourea?
The IUPAC name of [(E)-1-[4-[(E)-N-(1-aminoethenylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]thiourea (CID 166735098) is [(E)-1-[4-[(E)-N-(1-aminoethenylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]thiourea.
What is the SMILES notation for [(E)-1-[4-[(E)-N-(1-aminoethenylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]thiourea?
The canonical SMILES for [(E)-1-[4-[(E)-N-(1-aminoethenylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]thiourea is C=C(N)N/N=C(\C)c1ccc(/C(C)=N/NC(N)=S)cc1.
What is the InChIKey of [(E)-1-[4-[(E)-N-(1-aminoethenylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]thiourea?
The InChIKey is IXZJCRVCJODPDP-GONBZBRSSA-N. The full InChI is InChI=1S/C13H18N6S/c1-8(16-18-10(3)14)11-4-6-12(7-5-11)9(2)17-19-13(15)20/h4-7,18H,3,14H2,1-2H3,(H3,15,19,20)/b16-8+,17-9+.
What are the key properties of [(E)-1-[4-[(E)-N-(1-aminoethenylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]thiourea?
[(E)-1-[4-[(E)-N-(1-aminoethenylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]thiourea has a molecular weight of 290.40 g/mol, XLogP of 0.99, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[4-[(E)-N-(1-aminoethenylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]thiourea is sourced from PubChem (CID 166735098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).