N-[3-[(Z)-N-[(4-methoxyphenyl)methylcarbamothioylamino]-C-methylcarbonimidoyl]phenyl]acetamide

C19H22N4O2S — CID 9176380

IUPACN-[3-[(Z)-N-[(4-methoxyphenyl)methylcarbamothioylamino]-C-methylcarbonimidoyl]phenyl]acetamide
SMILESCOc1ccc(CNC(=S)N/N=C(/C)c2cccc(NC(C)=O)c2)cc1
InChIInChI=1S/C19H22N4O2S/c1-13(16-5-4-6-17(11-16)21-14(2)24)22-23-19(26)20-12-15-7-9-18(25-3)10-8-15/h4-11H,12H2,1-3H3,(H,21,24)(H2,20,23,26)/b22-13-
InChIKeyMRPMXIKMZWRMND-XKZIYDEJSA-N
MW370.48 g/mol
LogP3.04
Rot. Bonds6

About N-[3-[(Z)-N-[(4-methoxyphenyl)methylcarbamothioylamino]-C-methylcarbonimidoyl]phenyl]acetamide

N-[3-[(Z)-N-[(4-methoxyphenyl)methylcarbamothioylamino]-C-methylcarbonimidoyl]phenyl]acetamide (PubChem CID 9176380) has the molecular formula C19H22N4O2S and a molecular weight of 370.48 g/mol. Its IUPAC name is N-[3-[(Z)-N-[(4-methoxyphenyl)methylcarbamothioylamino]-C-methylcarbonimidoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[(Z)-N-[(4-methoxyphenyl)methylcarbamothioylamino]-C-methylcarbonimidoyl]phenyl]acetamide
PubChem CID9176380
Molecular FormulaC19H22N4O2S
Molecular Weight370.48 g/mol
Exact Mass370.15
IUPAC NameN-[3-[(Z)-N-[(4-methoxyphenyl)methylcarbamothioylamino]-C-methylcarbonimidoyl]phenyl]acetamide
SMILESCOc1ccc(CNC(=S)N/N=C(/C)c2cccc(NC(C)=O)c2)cc1
InChIInChI=1S/C19H22N4O2S/c1-13(16-5-4-6-17(11-16)21-14(2)24)22-23-19(26)20-12-15-7-9-18(25-3)10-8-15/h4-11H,12H2,1-3H3,(H,21,24)(H2,20,23,26)/b22-13-
InChIKeyMRPMXIKMZWRMND-XKZIYDEJSA-N
XLogP3.04
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 53.04
H-Bond Donors ≤ 53
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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Related Compounds

1-benzyl-3-[(Z)-1-(3-methoxyphenyl)ethylideneamino]thiourea
CID 7933855
1-[(4-methoxyphenyl)methyl]-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea
CID 9176321
2,2,2-trifluoro-N-[3-[(E)-N-[[2-(4-methoxyphenyl)acetyl]amino]-C-methylcarbonimidoyl]phenyl]acetamide
CID 40532050
N-benzyl-3-[(4-methoxyphenyl)carbamothioylamino]benzamide
CID 17262330
1-[(E)-1-(3-bromophenyl)ethylideneamino]-3-(3-methoxyphenyl)thiourea
CID 18283865
N-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-(4-methoxyphenyl)acetamide
CID 24702333
1-[(4-methoxyphenyl)methyl]-3-[3-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]urea
CID 1243878
1-benzyl-3-[1-(3,4-dimethoxyphenyl)ethylideneamino]thiourea
CID 4595010
2-fluoro-N-[3-[N-[(4-methoxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]benzamide
CID 24818707
1-(3-acetylphenyl)-3-benzylthiourea
CID 839523
N-[(Z)-1-(3-acetamidophenyl)ethylideneamino]-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 6161520
1-[(4-methoxyphenyl)methyl]-3-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]thiourea
CID 9176269

Frequently Asked Questions

What is the IUPAC name of N-[3-[(Z)-N-[(4-methoxyphenyl)methylcarbamothioylamino]-C-methylcarbonimidoyl]phenyl]acetamide?
The IUPAC name of N-[3-[(Z)-N-[(4-methoxyphenyl)methylcarbamothioylamino]-C-methylcarbonimidoyl]phenyl]acetamide (CID 9176380) is N-[3-[(Z)-N-[(4-methoxyphenyl)methylcarbamothioylamino]-C-methylcarbonimidoyl]phenyl]acetamide.
What is the SMILES notation for N-[3-[(Z)-N-[(4-methoxyphenyl)methylcarbamothioylamino]-C-methylcarbonimidoyl]phenyl]acetamide?
The canonical SMILES for N-[3-[(Z)-N-[(4-methoxyphenyl)methylcarbamothioylamino]-C-methylcarbonimidoyl]phenyl]acetamide is COc1ccc(CNC(=S)N/N=C(/C)c2cccc(NC(C)=O)c2)cc1.
What is the InChIKey of N-[3-[(Z)-N-[(4-methoxyphenyl)methylcarbamothioylamino]-C-methylcarbonimidoyl]phenyl]acetamide?
The InChIKey is MRPMXIKMZWRMND-XKZIYDEJSA-N. The full InChI is InChI=1S/C19H22N4O2S/c1-13(16-5-4-6-17(11-16)21-14(2)24)22-23-19(26)20-12-15-7-9-18(25-3)10-8-15/h4-11H,12H2,1-3H3,(H,21,24)(H2,20,23,26)/b22-13-.
What are the key properties of N-[3-[(Z)-N-[(4-methoxyphenyl)methylcarbamothioylamino]-C-methylcarbonimidoyl]phenyl]acetamide?
N-[3-[(Z)-N-[(4-methoxyphenyl)methylcarbamothioylamino]-C-methylcarbonimidoyl]phenyl]acetamide has a molecular weight of 370.48 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(Z)-N-[(4-methoxyphenyl)methylcarbamothioylamino]-C-methylcarbonimidoyl]phenyl]acetamide is sourced from PubChem (CID 9176380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).