3-methyl-N-[4-[[(4-propan-2-yloxybenzoyl)carbamothioylamino]carbamoyl]phenyl]benzamide

C26H26N4O4S — CID 4952353

IUPAC3-methyl-N-[4-[[(4-propan-2-yloxybenzoyl)carbamothioylamino]carbamoyl]phenyl]benzamide
SMILESCc1cccc(C(=O)Nc2ccc(C(=O)NNC(=S)NC(=O)c3ccc(OC(C)C)cc3)cc2)c1
InChIInChI=1S/C26H26N4O4S/c1-16(2)34-22-13-9-18(10-14-22)23(31)28-26(35)30-29-25(33)19-7-11-21(12-8-19)27-24(32)20-6-4-5-17(3)15-20/h4-16H,1-3H3,(H,27,32)(H,29,33)(H2,28,30,31,35)
InChIKeySQNCUKWNWQYGME-UHFFFAOYSA-N
MW490.59 g/mol
LogP3.98
Rot. Bonds6

About 3-methyl-N-[4-[[(4-propan-2-yloxybenzoyl)carbamothioylamino]carbamoyl]phenyl]benzamide

3-methyl-N-[4-[[(4-propan-2-yloxybenzoyl)carbamothioylamino]carbamoyl]phenyl]benzamide (PubChem CID 4952353) has the molecular formula C26H26N4O4S and a molecular weight of 490.59 g/mol. Its IUPAC name is 3-methyl-N-[4-[[(4-propan-2-yloxybenzoyl)carbamothioylamino]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[4-[[(4-propan-2-yloxybenzoyl)carbamothioylamino]carbamoyl]phenyl]benzamide
PubChem CID4952353
Molecular FormulaC26H26N4O4S
Molecular Weight490.59 g/mol
Exact Mass490.17
IUPAC Name3-methyl-N-[4-[[(4-propan-2-yloxybenzoyl)carbamothioylamino]carbamoyl]phenyl]benzamide
SMILESCc1cccc(C(=O)Nc2ccc(C(=O)NNC(=S)NC(=O)c3ccc(OC(C)C)cc3)cc2)c1
InChIInChI=1S/C26H26N4O4S/c1-16(2)34-22-13-9-18(10-14-22)23(31)28-26(35)30-29-25(33)19-7-11-21(12-8-19)27-24(32)20-6-4-5-17(3)15-20/h4-16H,1-3H3,(H,27,32)(H,29,33)(H2,28,30,31,35)
InChIKeySQNCUKWNWQYGME-UHFFFAOYSA-N
XLogP3.98
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[(3-methylbenzoyl)amino]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142815
3-methyl-N-[4-[[(3-methylbenzoyl)amino]carbamoyl]phenyl]benzamide
CID 3426380
1-(3,5-dimethylphenyl)-3-[(4-propan-2-yloxybenzoyl)amino]thiourea
CID 8001030
N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]-4-propan-2-yloxybenzamide
CID 4952382
3-N-(3-methylphenyl)-1-N-(4-propan-2-yloxyphenyl)benzene-1,3-dicarboxamide
CID 109056925
N-[(4-methylphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 823882
3-bromo-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17339820
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-bromo-4-propan-2-yloxybenzamide
CID 17356122
3-methyl-N-[4-[[2-(4-propan-2-yloxyanilino)acetyl]amino]phenyl]benzamide
CID 54822485
3-methyl-N-[4-[[2-(4-phenylphenoxy)propanoylamino]carbamoyl]phenyl]benzamide
CID 4952004
5-bromo-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]furan-2-carboxamide
CID 4503366
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17140791

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-[[(4-propan-2-yloxybenzoyl)carbamothioylamino]carbamoyl]phenyl]benzamide?
The IUPAC name of 3-methyl-N-[4-[[(4-propan-2-yloxybenzoyl)carbamothioylamino]carbamoyl]phenyl]benzamide (CID 4952353) is 3-methyl-N-[4-[[(4-propan-2-yloxybenzoyl)carbamothioylamino]carbamoyl]phenyl]benzamide.
What is the SMILES notation for 3-methyl-N-[4-[[(4-propan-2-yloxybenzoyl)carbamothioylamino]carbamoyl]phenyl]benzamide?
The canonical SMILES for 3-methyl-N-[4-[[(4-propan-2-yloxybenzoyl)carbamothioylamino]carbamoyl]phenyl]benzamide is Cc1cccc(C(=O)Nc2ccc(C(=O)NNC(=S)NC(=O)c3ccc(OC(C)C)cc3)cc2)c1.
What is the InChIKey of 3-methyl-N-[4-[[(4-propan-2-yloxybenzoyl)carbamothioylamino]carbamoyl]phenyl]benzamide?
The InChIKey is SQNCUKWNWQYGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4S/c1-16(2)34-22-13-9-18(10-14-22)23(31)28-26(35)30-29-25(33)19-7-11-21(12-8-19)27-24(32)20-6-4-5-17(3)15-20/h4-16H,1-3H3,(H,27,32)(H,29,33)(H2,28,30,31,35).
What are the key properties of 3-methyl-N-[4-[[(4-propan-2-yloxybenzoyl)carbamothioylamino]carbamoyl]phenyl]benzamide?
3-methyl-N-[4-[[(4-propan-2-yloxybenzoyl)carbamothioylamino]carbamoyl]phenyl]benzamide has a molecular weight of 490.59 g/mol, XLogP of 3.98, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-[[(4-propan-2-yloxybenzoyl)carbamothioylamino]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 4952353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).