O-[4-[(3-methylphenyl)carbamoyl]phenyl] N,N-di(propan-2-yl)carbamothioate

C21H26N2O2S — CID 4155570

IUPACO-[4-[(3-methylphenyl)carbamoyl]phenyl] N,N-di(propan-2-yl)carbamothioate
SMILESCc1cccc(NC(=O)c2ccc(OC(=S)N(C(C)C)C(C)C)cc2)c1
InChIInChI=1S/C21H26N2O2S/c1-14(2)23(15(3)4)21(26)25-19-11-9-17(10-12-19)20(24)22-18-8-6-7-16(5)13-18/h6-15H,1-5H3,(H,22,24)
InChIKeyRZFVMNXEIDRMKH-UHFFFAOYSA-N
MW370.52 g/mol
LogP5.03
Rot. Bonds5

About O-[4-[(3-methylphenyl)carbamoyl]phenyl] N,N-di(propan-2-yl)carbamothioate

O-[4-[(3-methylphenyl)carbamoyl]phenyl] N,N-di(propan-2-yl)carbamothioate (PubChem CID 4155570) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is O-[4-[(3-methylphenyl)carbamoyl]phenyl] N,N-di(propan-2-yl)carbamothioate.

Molecular Properties

Compound NameO-[4-[(3-methylphenyl)carbamoyl]phenyl] N,N-di(propan-2-yl)carbamothioate
PubChem CID4155570
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC NameO-[4-[(3-methylphenyl)carbamoyl]phenyl] N,N-di(propan-2-yl)carbamothioate
SMILESCc1cccc(NC(=O)c2ccc(OC(=S)N(C(C)C)C(C)C)cc2)c1
InChIInChI=1S/C21H26N2O2S/c1-14(2)23(15(3)4)21(26)25-19-11-9-17(10-12-19)20(24)22-18-8-6-7-16(5)13-18/h6-15H,1-5H3,(H,22,24)
InChIKeyRZFVMNXEIDRMKH-UHFFFAOYSA-N
XLogP5.03
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.52
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methylphenyl)-4-[4-[(3-methylphenyl)carbamoyl]phenoxy]benzamide
CID 3539312
N-(3-methylphenyl)-4-phenoxybenzamide
CID 7946520
1-N-(3-methylphenyl)-4-N-(2-propan-2-yloxyphenyl)benzene-1,4-dicarboxamide
CID 109049370
3-N-(3-methylphenyl)-1-N-(4-propan-2-yloxyphenyl)benzene-1,3-dicarboxamide
CID 109056925
N-(3-methylphenyl)-4-(propan-2-yloxymethyl)benzamide
CID 8573875
4-methyl-N-(3-propan-2-yloxyphenyl)benzamide
CID 2989293
4-propan-2-yloxy-N-(3-propan-2-yloxyphenyl)benzamide
CID 17154760
1-N-cyclopropyl-4-N-(3-methylphenyl)benzene-1,4-dicarboxamide
CID 109043347
1-N-(4-fluorophenyl)-4-N-(3-methylphenyl)benzene-1,4-dicarboxamide
CID 109049357
3-[(4-ethoxybenzoyl)carbamothioylamino]-N-(3-methylphenyl)benzamide
CID 26164999
3-[2-(4-methylphenoxy)propanoylamino]-N-(3-methylphenyl)benzamide
CID 43877477
O-[4-[(3-chlorophenyl)carbamoyl]phenyl] N-(4-methoxyphenyl)-N-methylcarbamothioate
CID 1096973

Frequently Asked Questions

What is the IUPAC name of O-[4-[(3-methylphenyl)carbamoyl]phenyl] N,N-di(propan-2-yl)carbamothioate?
The IUPAC name of O-[4-[(3-methylphenyl)carbamoyl]phenyl] N,N-di(propan-2-yl)carbamothioate (CID 4155570) is O-[4-[(3-methylphenyl)carbamoyl]phenyl] N,N-di(propan-2-yl)carbamothioate.
What is the SMILES notation for O-[4-[(3-methylphenyl)carbamoyl]phenyl] N,N-di(propan-2-yl)carbamothioate?
The canonical SMILES for O-[4-[(3-methylphenyl)carbamoyl]phenyl] N,N-di(propan-2-yl)carbamothioate is Cc1cccc(NC(=O)c2ccc(OC(=S)N(C(C)C)C(C)C)cc2)c1.
What is the InChIKey of O-[4-[(3-methylphenyl)carbamoyl]phenyl] N,N-di(propan-2-yl)carbamothioate?
The InChIKey is RZFVMNXEIDRMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-14(2)23(15(3)4)21(26)25-19-11-9-17(10-12-19)20(24)22-18-8-6-7-16(5)13-18/h6-15H,1-5H3,(H,22,24).
What are the key properties of O-[4-[(3-methylphenyl)carbamoyl]phenyl] N,N-di(propan-2-yl)carbamothioate?
O-[4-[(3-methylphenyl)carbamoyl]phenyl] N,N-di(propan-2-yl)carbamothioate has a molecular weight of 370.52 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-[4-[(3-methylphenyl)carbamoyl]phenyl] N,N-di(propan-2-yl)carbamothioate is sourced from PubChem (CID 4155570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).