1-[[1-(4-methoxyphenyl)-2-(methylcarbamothioylhydrazinylidene)ethylidene]amino]-3-methylthiourea

C13H18N6OS2 — CID 6820216

IUPAC1-[[1-(4-methoxyphenyl)-2-(methylcarbamothioylhydrazinylidene)ethylidene]amino]-3-methylthiourea
SMILESCNC(=S)NN=CC(=NNC(=S)NC)c1ccc(OC)cc1
InChIInChI=1S/C13H18N6OS2/c1-14-12(21)18-16-8-11(17-19-13(22)15-2)9-4-6-10(20-3)7-5-9/h4-8H,1-3H3,(H2,14,18,21)(H2,15,19,22)
InChIKeyAAZGSUCYXKMZJG-UHFFFAOYSA-N
MW338.46 g/mol
LogP0.57
Rot. Bonds5

About 1-[[1-(4-methoxyphenyl)-2-(methylcarbamothioylhydrazinylidene)ethylidene]amino]-3-methylthiourea

1-[[1-(4-methoxyphenyl)-2-(methylcarbamothioylhydrazinylidene)ethylidene]amino]-3-methylthiourea (PubChem CID 6820216) has the molecular formula C13H18N6OS2 and a molecular weight of 338.46 g/mol. Its IUPAC name is 1-[[1-(4-methoxyphenyl)-2-(methylcarbamothioylhydrazinylidene)ethylidene]amino]-3-methylthiourea.

Molecular Properties

Compound Name1-[[1-(4-methoxyphenyl)-2-(methylcarbamothioylhydrazinylidene)ethylidene]amino]-3-methylthiourea
PubChem CID6820216
Molecular FormulaC13H18N6OS2
Molecular Weight338.46 g/mol
Exact Mass338.10
IUPAC Name1-[[1-(4-methoxyphenyl)-2-(methylcarbamothioylhydrazinylidene)ethylidene]amino]-3-methylthiourea
SMILESCNC(=S)NN=CC(=NNC(=S)NC)c1ccc(OC)cc1
InChIInChI=1S/C13H18N6OS2/c1-14-12(21)18-16-8-11(17-19-13(22)15-2)9-4-6-10(20-3)7-5-9/h4-8H,1-3H3,(H2,14,18,21)(H2,15,19,22)
InChIKeyAAZGSUCYXKMZJG-UHFFFAOYSA-N
XLogP0.57
TPSA82.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 50.57
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

4-Ethoxybenzaldehyde thiosemicarbazone
CID 9562988
Sri-224
CID 9561005
Anisaldehyde, thiosemicarbazone
CID 6864775
Benzaldehyde, p-isopropoxy-, 3-thiosemicarbazone
CID 5331382
3-Methoxybenzaldehyde thiosemicarbazone
CID 5375908
1-[1-[4-(Difluoromethoxy)phenyl]propylideneamino]-3-isopropyl-thiourea
CID 5978123
1-(2-cyanoethyl)-1-[(E)-(4-propoxyphenyl)methylideneamino]thiourea
CID 6881346
(2E)-1-(2-cyanoethyl)-2-[4-(propan-2-yloxy)benzylidene]hydrazinecarbothioamide
CID 6883300
1-[(E)-(4-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea
CID 9584576
1-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-3-(2-methoxyethyl)thiourea
CID 9608856
1-[(E)-1-[2-(difluoromethoxy)phenyl]ethylideneamino]-3-propan-2-ylthiourea
CID 9667010
1-ethyl-3-[(E)-1-(3-methoxyphenyl)ethylideneamino]thiourea
CID 9682237

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-methoxyphenyl)-2-(methylcarbamothioylhydrazinylidene)ethylidene]amino]-3-methylthiourea?
The IUPAC name of 1-[[1-(4-methoxyphenyl)-2-(methylcarbamothioylhydrazinylidene)ethylidene]amino]-3-methylthiourea (CID 6820216) is 1-[[1-(4-methoxyphenyl)-2-(methylcarbamothioylhydrazinylidene)ethylidene]amino]-3-methylthiourea.
What is the SMILES notation for 1-[[1-(4-methoxyphenyl)-2-(methylcarbamothioylhydrazinylidene)ethylidene]amino]-3-methylthiourea?
The canonical SMILES for 1-[[1-(4-methoxyphenyl)-2-(methylcarbamothioylhydrazinylidene)ethylidene]amino]-3-methylthiourea is CNC(=S)NN=CC(=NNC(=S)NC)c1ccc(OC)cc1.
What is the InChIKey of 1-[[1-(4-methoxyphenyl)-2-(methylcarbamothioylhydrazinylidene)ethylidene]amino]-3-methylthiourea?
The InChIKey is AAZGSUCYXKMZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6OS2/c1-14-12(21)18-16-8-11(17-19-13(22)15-2)9-4-6-10(20-3)7-5-9/h4-8H,1-3H3,(H2,14,18,21)(H2,15,19,22).
What are the key properties of 1-[[1-(4-methoxyphenyl)-2-(methylcarbamothioylhydrazinylidene)ethylidene]amino]-3-methylthiourea?
1-[[1-(4-methoxyphenyl)-2-(methylcarbamothioylhydrazinylidene)ethylidene]amino]-3-methylthiourea has a molecular weight of 338.46 g/mol, XLogP of 0.57, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-methoxyphenyl)-2-(methylcarbamothioylhydrazinylidene)ethylidene]amino]-3-methylthiourea is sourced from PubChem (CID 6820216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).