1-[(E)-[(1E)-1-(4-formylphenyl)-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-methylthiourea

C14H18N6OS2 — CID 142539455

IUPAC1-[(E)-[(1E)-1-(4-formylphenyl)-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-methylthiourea
SMILESCNC(=S)N/N=C(C)/C(=N/NC(=S)NC)c1ccc(C=O)cc1
InChIInChI=1S/C14H18N6OS2/c1-9(17-19-13(22)15-2)12(18-20-14(23)16-3)11-6-4-10(8-21)5-7-11/h4-8H,1-3H3,(H2,15,19,22)(H2,16,20,23)/b17-9+,18-12-
InChIKeyJNUJGBBTQMDXKH-HFXFAIJXSA-N
MW350.47 g/mol
LogP0.77
Rot. Bonds5

About 1-[(E)-[(1E)-1-(4-formylphenyl)-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-methylthiourea

1-[(E)-[(1E)-1-(4-formylphenyl)-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-methylthiourea (PubChem CID 142539455) has the molecular formula C14H18N6OS2 and a molecular weight of 350.47 g/mol. Its IUPAC name is 1-[(E)-[(1E)-1-(4-formylphenyl)-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(E)-[(1E)-1-(4-formylphenyl)-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-methylthiourea
PubChem CID142539455
Molecular FormulaC14H18N6OS2
Molecular Weight350.47 g/mol
Exact Mass350.10
IUPAC Name1-[(E)-[(1E)-1-(4-formylphenyl)-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-methylthiourea
SMILESCNC(=S)N/N=C(C)/C(=N/NC(=S)NC)c1ccc(C=O)cc1
InChIInChI=1S/C14H18N6OS2/c1-9(17-19-13(22)15-2)12(18-20-14(23)16-3)11-6-4-10(8-21)5-7-11/h4-8H,1-3H3,(H2,15,19,22)(H2,16,20,23)/b17-9+,18-12-
InChIKeyJNUJGBBTQMDXKH-HFXFAIJXSA-N
XLogP0.77
TPSA89.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 50.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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

1-[(E)-[(2E)-2-(carbamothioylhydrazinylidene)-1-(4-formylphenyl)-2-phenylethylidene]amino]-3-methylthiourea
CID 142539195
1-[(E)-(4-formylphenyl)methylideneamino]-3-methylthiourea
CID 139086841
1-methyl-3-[(E)-[(3E)-3-[[[4-[[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]carbamoyl]benzoyl]amino]carbamothioylhydrazinylidene]butan-2-ylidene]amino]thiourea
CID 58238437
1-methyl-3-[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea
CID 6399159
[[[1-[4-(methylamino)phenyl]-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]carbamothioylamino]methyl-triphenylphosphanium
CID 158749013
1-methyl-3-[(E)-[(4E)-4-(methylcarbamothioylhydrazinylidene)-3-oxopentan-2-ylidene]amino]thiourea
CID 177462498
1-[[1-(4-methoxyphenyl)-2-(methylcarbamothioylhydrazinylidene)-2-(4-methylphenyl)ethylidene]amino]-3-methylthiourea
CID 160820655
2-(methylcarbamothioylhydrazinylidene)propanoic acid
CID 5000662
1-[(E)-[(1E)-1-[4-(dimethylamino)phenyl]-1-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea
CID 142539582
3-[[1-(diethylcarbamothioylhydrazinylidene)-1-(4-methylphenyl)propan-2-ylidene]amino]-1,1-diethylthiourea
CID 160778161
N-[4-[N-(methylcarbamothioylamino)-C-[C-phenyl-N-(propanethioylamino)carbonimidoyl]carbonimidoyl]phenyl]acetamide
CID 158365258
1-[[1-(4-bromophenyl)-2-(ethylcarbamothioylhydrazinylidene)propylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea
CID 153080280

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[(1E)-1-(4-formylphenyl)-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-methylthiourea?
The IUPAC name of 1-[(E)-[(1E)-1-(4-formylphenyl)-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-methylthiourea (CID 142539455) is 1-[(E)-[(1E)-1-(4-formylphenyl)-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-methylthiourea.
What is the SMILES notation for 1-[(E)-[(1E)-1-(4-formylphenyl)-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-methylthiourea?
The canonical SMILES for 1-[(E)-[(1E)-1-(4-formylphenyl)-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-methylthiourea is CNC(=S)N/N=C(C)/C(=N/NC(=S)NC)c1ccc(C=O)cc1.
What is the InChIKey of 1-[(E)-[(1E)-1-(4-formylphenyl)-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-methylthiourea?
The InChIKey is JNUJGBBTQMDXKH-HFXFAIJXSA-N. The full InChI is InChI=1S/C14H18N6OS2/c1-9(17-19-13(22)15-2)12(18-20-14(23)16-3)11-6-4-10(8-21)5-7-11/h4-8H,1-3H3,(H2,15,19,22)(H2,16,20,23)/b17-9+,18-12-.
What are the key properties of 1-[(E)-[(1E)-1-(4-formylphenyl)-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-methylthiourea?
1-[(E)-[(1E)-1-(4-formylphenyl)-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-methylthiourea has a molecular weight of 350.47 g/mol, XLogP of 0.77, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[(1E)-1-(4-formylphenyl)-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-methylthiourea is sourced from PubChem (CID 142539455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).