N-methyl-N-[4-[(4-propan-2-ylphenyl)carbamothioylamino]phenyl]acetamide;hydrochloride

C19H24ClN3OS — CID 2957288

IUPACN-methyl-N-[4-[(4-propan-2-ylphenyl)carbamothioylamino]phenyl]acetamide;hydrochloride
SMILESCC(=O)N(C)c1ccc(NC(=S)Nc2ccc(C(C)C)cc2)cc1.Cl
InChIInChI=1S/C19H23N3OS.ClH/c1-13(2)15-5-7-16(8-6-15)20-19(24)21-17-9-11-18(12-10-17)22(4)14(3)23;/h5-13H,1-4H3,(H2,20,21,24);1H
InChIKeyHTRPBBRWMRWAJJ-UHFFFAOYSA-N
MW377.94 g/mol
LogP5.02
Rot. Bonds4

About N-methyl-N-[4-[(4-propan-2-ylphenyl)carbamothioylamino]phenyl]acetamide;hydrochloride

N-methyl-N-[4-[(4-propan-2-ylphenyl)carbamothioylamino]phenyl]acetamide;hydrochloride (PubChem CID 2957288) has the molecular formula C19H24ClN3OS and a molecular weight of 377.94 g/mol. Its IUPAC name is N-methyl-N-[4-[(4-propan-2-ylphenyl)carbamothioylamino]phenyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-methyl-N-[4-[(4-propan-2-ylphenyl)carbamothioylamino]phenyl]acetamide;hydrochloride
PubChem CID2957288
Molecular FormulaC19H24ClN3OS
Molecular Weight377.94 g/mol
Exact Mass377.13
IUPAC NameN-methyl-N-[4-[(4-propan-2-ylphenyl)carbamothioylamino]phenyl]acetamide;hydrochloride
SMILESCC(=O)N(C)c1ccc(NC(=S)Nc2ccc(C(C)C)cc2)cc1.Cl
InChIInChI=1S/C19H23N3OS.ClH/c1-13(2)15-5-7-16(8-6-15)20-19(24)21-17-9-11-18(12-10-17)22(4)14(3)23;/h5-13H,1-4H3,(H2,20,21,24);1H
InChIKeyHTRPBBRWMRWAJJ-UHFFFAOYSA-N
XLogP5.02
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.94
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[4-[(4-propan-2-ylphenyl)carbamothioylamino]phenyl]acetamide;hydrochloride?
The IUPAC name of N-methyl-N-[4-[(4-propan-2-ylphenyl)carbamothioylamino]phenyl]acetamide;hydrochloride (CID 2957288) is N-methyl-N-[4-[(4-propan-2-ylphenyl)carbamothioylamino]phenyl]acetamide;hydrochloride.
What is the SMILES notation for N-methyl-N-[4-[(4-propan-2-ylphenyl)carbamothioylamino]phenyl]acetamide;hydrochloride?
The canonical SMILES for N-methyl-N-[4-[(4-propan-2-ylphenyl)carbamothioylamino]phenyl]acetamide;hydrochloride is CC(=O)N(C)c1ccc(NC(=S)Nc2ccc(C(C)C)cc2)cc1.Cl.
What is the InChIKey of N-methyl-N-[4-[(4-propan-2-ylphenyl)carbamothioylamino]phenyl]acetamide;hydrochloride?
The InChIKey is HTRPBBRWMRWAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3OS.ClH/c1-13(2)15-5-7-16(8-6-15)20-19(24)21-17-9-11-18(12-10-17)22(4)14(3)23;/h5-13H,1-4H3,(H2,20,21,24);1H.
What are the key properties of N-methyl-N-[4-[(4-propan-2-ylphenyl)carbamothioylamino]phenyl]acetamide;hydrochloride?
N-methyl-N-[4-[(4-propan-2-ylphenyl)carbamothioylamino]phenyl]acetamide;hydrochloride has a molecular weight of 377.94 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-[(4-propan-2-ylphenyl)carbamothioylamino]phenyl]acetamide;hydrochloride is sourced from PubChem (CID 2957288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).