methyl 3-[[(Z)-(4-methoxyphenyl)methylideneamino]carbamothioylamino]benzoate

C17H17N3O3S — CID 5397940

IUPACmethyl 3-[[(Z)-(4-methoxyphenyl)methylideneamino]carbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)N/N=C\c2ccc(OC)cc2)c1
InChIInChI=1S/C17H17N3O3S/c1-22-15-8-6-12(7-9-15)11-18-20-17(24)19-14-5-3-4-13(10-14)16(21)23-2/h3-11H,1-2H3,(H2,19,20,24)/b18-11-
InChIKeyKYYDELHSOBKDEC-WQRHYEAKSA-N
MW343.41 g/mol
LogP2.80
Rot. Bonds5

About methyl 3-[[(Z)-(4-methoxyphenyl)methylideneamino]carbamothioylamino]benzoate

methyl 3-[[(Z)-(4-methoxyphenyl)methylideneamino]carbamothioylamino]benzoate (PubChem CID 5397940) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is methyl 3-[[(Z)-(4-methoxyphenyl)methylideneamino]carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(Z)-(4-methoxyphenyl)methylideneamino]carbamothioylamino]benzoate
PubChem CID5397940
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Namemethyl 3-[[(Z)-(4-methoxyphenyl)methylideneamino]carbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)N/N=C\c2ccc(OC)cc2)c1
InChIInChI=1S/C17H17N3O3S/c1-22-15-8-6-12(7-9-15)11-18-20-17(24)19-14-5-3-4-13(10-14)16(21)23-2/h3-11H,1-2H3,(H2,19,20,24)/b18-11-
InChIKeyKYYDELHSOBKDEC-WQRHYEAKSA-N
XLogP2.80
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.80
H-Bond Donors ≤ 52
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 methyl 3-[[(Z)-(4-methoxyphenyl)methylideneamino]carbamothioylamino]benzoate 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

methyl 3-[[(4-bromophenyl)methylideneamino]carbamothioylamino]benzoate
CID 1270917
1-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 6898031
1-(3-chlorophenyl)-3-[(4-methoxyphenyl)methylideneamino]thiourea
CID 75087460
methyl 3-[(pyridin-3-ylmethylideneamino)carbamothioylamino]benzoate
CID 728286
1,3-bis[(4-methoxyphenyl)methylideneamino]thiourea
CID 712024
1-(3-methoxyphenyl)-3-[(Z)-[4-(N-phenylanilino)phenyl]methylideneamino]thiourea
CID 6024444
1-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 9256691
1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 135763557
1-(4-cyanophenyl)-3-[(4-methoxyphenyl)methylideneamino]thiourea
CID 138376439
methyl 4-[[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]benzoate
CID 5499320
1-[(Z)-(3-chlorophenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 7965995
1-[(Z)-(3-fluorophenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 7966012

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(Z)-(4-methoxyphenyl)methylideneamino]carbamothioylamino]benzoate?
The IUPAC name of methyl 3-[[(Z)-(4-methoxyphenyl)methylideneamino]carbamothioylamino]benzoate (CID 5397940) is methyl 3-[[(Z)-(4-methoxyphenyl)methylideneamino]carbamothioylamino]benzoate.
What is the SMILES notation for methyl 3-[[(Z)-(4-methoxyphenyl)methylideneamino]carbamothioylamino]benzoate?
The canonical SMILES for methyl 3-[[(Z)-(4-methoxyphenyl)methylideneamino]carbamothioylamino]benzoate is COC(=O)c1cccc(NC(=S)N/N=C\c2ccc(OC)cc2)c1.
What is the InChIKey of methyl 3-[[(Z)-(4-methoxyphenyl)methylideneamino]carbamothioylamino]benzoate?
The InChIKey is KYYDELHSOBKDEC-WQRHYEAKSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-22-15-8-6-12(7-9-15)11-18-20-17(24)19-14-5-3-4-13(10-14)16(21)23-2/h3-11H,1-2H3,(H2,19,20,24)/b18-11-.
What are the key properties of methyl 3-[[(Z)-(4-methoxyphenyl)methylideneamino]carbamothioylamino]benzoate?
methyl 3-[[(Z)-(4-methoxyphenyl)methylideneamino]carbamothioylamino]benzoate has a molecular weight of 343.41 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(Z)-(4-methoxyphenyl)methylideneamino]carbamothioylamino]benzoate is sourced from PubChem (CID 5397940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).