N-[2-[(3-methylphenyl)carbamoyl]phenyl]-N'-[(Z)-thiophen-2-ylmethylideneamino]oxamide

C21H18N4O3S — CID 6022812

IUPACN-[2-[(3-methylphenyl)carbamoyl]phenyl]-N'-[(Z)-thiophen-2-ylmethylideneamino]oxamide
SMILESCc1cccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C\c2cccs2)c1
InChIInChI=1S/C21H18N4O3S/c1-14-6-4-7-15(12-14)23-19(26)17-9-2-3-10-18(17)24-20(27)21(28)25-22-13-16-8-5-11-29-16/h2-13H,1H3,(H,23,26)(H,24,27)(H,25,28)/b22-13-
InChIKeyKQRRTLCTLCGPEV-XKZIYDEJSA-N
MW406.47 g/mol
LogP3.40
Rot. Bonds5

About N-[2-[(3-methylphenyl)carbamoyl]phenyl]-N'-[(Z)-thiophen-2-ylmethylideneamino]oxamide

N-[2-[(3-methylphenyl)carbamoyl]phenyl]-N'-[(Z)-thiophen-2-ylmethylideneamino]oxamide (PubChem CID 6022812) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is N-[2-[(3-methylphenyl)carbamoyl]phenyl]-N'-[(Z)-thiophen-2-ylmethylideneamino]oxamide.

Molecular Properties

Compound NameN-[2-[(3-methylphenyl)carbamoyl]phenyl]-N'-[(Z)-thiophen-2-ylmethylideneamino]oxamide
PubChem CID6022812
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC NameN-[2-[(3-methylphenyl)carbamoyl]phenyl]-N'-[(Z)-thiophen-2-ylmethylideneamino]oxamide
SMILESCc1cccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C\c2cccs2)c1
InChIInChI=1S/C21H18N4O3S/c1-14-6-4-7-15(12-14)23-19(26)17-9-2-3-10-18(17)24-20(27)21(28)25-22-13-16-8-5-11-29-16/h2-13H,1H3,(H,23,26)(H,24,27)(H,25,28)/b22-13-
InChIKeyKQRRTLCTLCGPEV-XKZIYDEJSA-N
XLogP3.40
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(benzylideneamino)-N-[2-[(3-methylphenyl)carbamoyl]phenyl]oxamide
CID 5060623
N'-[(Z)-(2,6-dichlorophenyl)methylideneamino]-N-[2-[(3-methylphenyl)carbamoyl]phenyl]oxamide
CID 6028561
N'-[(5-bromo-2-hydroxyphenyl)methylideneamino]-N-[2-[(3-methylphenyl)carbamoyl]phenyl]oxamide
CID 4171439
N'-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-N-[2-[(3-methylphenyl)carbamoyl]phenyl]oxamide
CID 4201940
[4-[(Z)-[[2-[2-[(3-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 6141807
N-naphthalen-1-yl-N'-[(Z)-thiophen-2-ylmethylideneamino]oxamide
CID 5373375
N-(2-fluorophenyl)-N'-(thiophen-2-ylmethylideneamino)oxamide
CID 3639139
[2-methoxy-4-[(Z)-[[2-[2-[(3-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 6310638
3-[(4-methylbenzoyl)amino]-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
CID 46496179
N'-(thiophen-2-ylmethylideneamino)-N-[3-(trifluoromethyl)phenyl]oxamide
CID 2244375
[4-bromo-2-[(Z)-[[2-[2-[(3-methylphenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6173927
N'-(benzylideneamino)-N-(3-methylphenyl)oxamide
CID 4143039

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-methylphenyl)carbamoyl]phenyl]-N'-[(Z)-thiophen-2-ylmethylideneamino]oxamide?
The IUPAC name of N-[2-[(3-methylphenyl)carbamoyl]phenyl]-N'-[(Z)-thiophen-2-ylmethylideneamino]oxamide (CID 6022812) is N-[2-[(3-methylphenyl)carbamoyl]phenyl]-N'-[(Z)-thiophen-2-ylmethylideneamino]oxamide.
What is the SMILES notation for N-[2-[(3-methylphenyl)carbamoyl]phenyl]-N'-[(Z)-thiophen-2-ylmethylideneamino]oxamide?
The canonical SMILES for N-[2-[(3-methylphenyl)carbamoyl]phenyl]-N'-[(Z)-thiophen-2-ylmethylideneamino]oxamide is Cc1cccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C\c2cccs2)c1.
What is the InChIKey of N-[2-[(3-methylphenyl)carbamoyl]phenyl]-N'-[(Z)-thiophen-2-ylmethylideneamino]oxamide?
The InChIKey is KQRRTLCTLCGPEV-XKZIYDEJSA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-14-6-4-7-15(12-14)23-19(26)17-9-2-3-10-18(17)24-20(27)21(28)25-22-13-16-8-5-11-29-16/h2-13H,1H3,(H,23,26)(H,24,27)(H,25,28)/b22-13-.
What are the key properties of N-[2-[(3-methylphenyl)carbamoyl]phenyl]-N'-[(Z)-thiophen-2-ylmethylideneamino]oxamide?
N-[2-[(3-methylphenyl)carbamoyl]phenyl]-N'-[(Z)-thiophen-2-ylmethylideneamino]oxamide has a molecular weight of 406.47 g/mol, XLogP of 3.40, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-methylphenyl)carbamoyl]phenyl]-N'-[(Z)-thiophen-2-ylmethylideneamino]oxamide is sourced from PubChem (CID 6022812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).