4-[[(2,4-dimethylphenyl)-phenylmethyl]carbamothioylamino]-N,N-dimethylbenzamide

C25H27N3OS — CID 133218298

IUPAC4-[[(2,4-dimethylphenyl)-phenylmethyl]carbamothioylamino]-N,N-dimethylbenzamide
SMILESCc1ccc(C(NC(=S)Nc2ccc(C(=O)N(C)C)cc2)c2ccccc2)c(C)c1
InChIInChI=1S/C25H27N3OS/c1-17-10-15-22(18(2)16-17)23(19-8-6-5-7-9-19)27-25(30)26-21-13-11-20(12-14-21)24(29)28(3)4/h5-16,23H,1-4H3,(H2,26,27,30)
InChIKeySXPSSYCPSXFNIM-UHFFFAOYSA-N
MW417.58 g/mol
LogP5.08
Rot. Bonds5

About 4-[[(2,4-dimethylphenyl)-phenylmethyl]carbamothioylamino]-N,N-dimethylbenzamide

4-[[(2,4-dimethylphenyl)-phenylmethyl]carbamothioylamino]-N,N-dimethylbenzamide (PubChem CID 133218298) has the molecular formula C25H27N3OS and a molecular weight of 417.58 g/mol. Its IUPAC name is 4-[[(2,4-dimethylphenyl)-phenylmethyl]carbamothioylamino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[(2,4-dimethylphenyl)-phenylmethyl]carbamothioylamino]-N,N-dimethylbenzamide
PubChem CID133218298
Molecular FormulaC25H27N3OS
Molecular Weight417.58 g/mol
Exact Mass417.19
IUPAC Name4-[[(2,4-dimethylphenyl)-phenylmethyl]carbamothioylamino]-N,N-dimethylbenzamide
SMILESCc1ccc(C(NC(=S)Nc2ccc(C(=O)N(C)C)cc2)c2ccccc2)c(C)c1
InChIInChI=1S/C25H27N3OS/c1-17-10-15-22(18(2)16-17)23(19-8-6-5-7-9-19)27-25(30)26-21-13-11-20(12-14-21)24(29)28(3)4/h5-16,23H,1-4H3,(H2,26,27,30)
InChIKeySXPSSYCPSXFNIM-UHFFFAOYSA-N
XLogP5.08
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.58
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100747576
1-[(R)-(2,4-dimethylphenyl)-phenylmethyl]-3-(4-ethoxyphenyl)thiourea
CID 100747354
1-(4-bromo-3-chlorophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea
CID 100747585
1-(3-bromophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea
CID 100747302
1-(3-chlorophenyl)-3-[(2,4-dimethylphenyl)-phenylmethyl]thiourea
CID 133218243
ethyl 3-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]carbamothioylamino]benzoate
CID 100747667
N,N-dimethyl-4-[1-(4-methylphenyl)ethylcarbamothioylamino]benzamide
CID 133215308
1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100747696
1-(2-chlorophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea
CID 100747275
N,N-dimethyl-4-[[(1R)-3-methyl-1-phenylbutyl]carbamothioylamino]benzamide
CID 100655139
1-[(R)-(2-methylphenyl)-phenylmethyl]-3-phenylthiourea
CID 92646547
1-[(R)-(2,4-dimethylphenyl)-phenylmethyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100747851

Frequently Asked Questions

What is the IUPAC name of 4-[[(2,4-dimethylphenyl)-phenylmethyl]carbamothioylamino]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[(2,4-dimethylphenyl)-phenylmethyl]carbamothioylamino]-N,N-dimethylbenzamide (CID 133218298) is 4-[[(2,4-dimethylphenyl)-phenylmethyl]carbamothioylamino]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[(2,4-dimethylphenyl)-phenylmethyl]carbamothioylamino]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[(2,4-dimethylphenyl)-phenylmethyl]carbamothioylamino]-N,N-dimethylbenzamide is Cc1ccc(C(NC(=S)Nc2ccc(C(=O)N(C)C)cc2)c2ccccc2)c(C)c1.
What is the InChIKey of 4-[[(2,4-dimethylphenyl)-phenylmethyl]carbamothioylamino]-N,N-dimethylbenzamide?
The InChIKey is SXPSSYCPSXFNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3OS/c1-17-10-15-22(18(2)16-17)23(19-8-6-5-7-9-19)27-25(30)26-21-13-11-20(12-14-21)24(29)28(3)4/h5-16,23H,1-4H3,(H2,26,27,30).
What are the key properties of 4-[[(2,4-dimethylphenyl)-phenylmethyl]carbamothioylamino]-N,N-dimethylbenzamide?
4-[[(2,4-dimethylphenyl)-phenylmethyl]carbamothioylamino]-N,N-dimethylbenzamide has a molecular weight of 417.58 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2,4-dimethylphenyl)-phenylmethyl]carbamothioylamino]-N,N-dimethylbenzamide is sourced from PubChem (CID 133218298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).