N-[[4-(diethylamino)phenyl]carbamothioyl]-4-propan-2-ylbenzamide

C21H27N3OS — CID 1016533

IUPACN-[[4-(diethylamino)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
SMILESCCN(CC)c1ccc(NC(=S)NC(=O)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C21H27N3OS/c1-5-24(6-2)19-13-11-18(12-14-19)22-21(26)23-20(25)17-9-7-16(8-10-17)15(3)4/h7-15H,5-6H2,1-4H3,(H2,22,23,25,26)
InChIKeyRYIUOQCOEDDFMW-UHFFFAOYSA-N
MW369.53 g/mol
LogP4.78
Rot. Bonds6

About N-[[4-(diethylamino)phenyl]carbamothioyl]-4-propan-2-ylbenzamide

N-[[4-(diethylamino)phenyl]carbamothioyl]-4-propan-2-ylbenzamide (PubChem CID 1016533) has the molecular formula C21H27N3OS and a molecular weight of 369.53 g/mol. Its IUPAC name is N-[[4-(diethylamino)phenyl]carbamothioyl]-4-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[[4-(diethylamino)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
PubChem CID1016533
Molecular FormulaC21H27N3OS
Molecular Weight369.53 g/mol
Exact Mass369.19
IUPAC NameN-[[4-(diethylamino)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
SMILESCCN(CC)c1ccc(NC(=S)NC(=O)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C21H27N3OS/c1-5-24(6-2)19-13-11-18(12-14-19)22-21(26)23-20(25)17-9-7-16(8-10-17)15(3)4/h7-15H,5-6H2,1-4H3,(H2,22,23,25,26)
InChIKeyRYIUOQCOEDDFMW-UHFFFAOYSA-N
XLogP4.78
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(4-acetamidophenyl)carbamothioyl]-4-propan-2-ylbenzamide
CID 17177592
N-[(4-aminophenyl)carbamothioyl]-4-propan-2-ylbenzamide;hydrochloride
CID 88531052
N-[[4-(butylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 17195442
2-[4-[(4-propan-2-ylbenzoyl)carbamothioylamino]phenyl]acetic acid
CID 28686958
N-[[4-(diethylamino)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide
CID 3486164
3,5-dimethyl-N-[(4-propan-2-ylphenyl)carbamothioyl]benzamide
CID 918770
N-[[4-(diethylamino)phenyl]carbamothioyl]-4-phenylmethoxybenzamide
CID 22779945
N-[[4-(diethylamino)phenyl]carbamothioyl]-3-fluorobenzamide
CID 881518
N-[[4-(diethylamino)phenyl]carbamothioyl]-3,5-dinitrobenzamide
CID 4629597
N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-fluorobenzamide
CID 881390
N-[(4-butan-2-ylphenyl)carbamothioyl]-4-ethylbenzamide
CID 17099848
ethyl N-[(4-propan-2-ylphenyl)carbamothioyl]carbamate
CID 86625912

Frequently Asked Questions

What is the IUPAC name of N-[[4-(diethylamino)phenyl]carbamothioyl]-4-propan-2-ylbenzamide?
The IUPAC name of N-[[4-(diethylamino)phenyl]carbamothioyl]-4-propan-2-ylbenzamide (CID 1016533) is N-[[4-(diethylamino)phenyl]carbamothioyl]-4-propan-2-ylbenzamide.
What is the SMILES notation for N-[[4-(diethylamino)phenyl]carbamothioyl]-4-propan-2-ylbenzamide?
The canonical SMILES for N-[[4-(diethylamino)phenyl]carbamothioyl]-4-propan-2-ylbenzamide is CCN(CC)c1ccc(NC(=S)NC(=O)c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of N-[[4-(diethylamino)phenyl]carbamothioyl]-4-propan-2-ylbenzamide?
The InChIKey is RYIUOQCOEDDFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3OS/c1-5-24(6-2)19-13-11-18(12-14-19)22-21(26)23-20(25)17-9-7-16(8-10-17)15(3)4/h7-15H,5-6H2,1-4H3,(H2,22,23,25,26).
What are the key properties of N-[[4-(diethylamino)phenyl]carbamothioyl]-4-propan-2-ylbenzamide?
N-[[4-(diethylamino)phenyl]carbamothioyl]-4-propan-2-ylbenzamide has a molecular weight of 369.53 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(diethylamino)phenyl]carbamothioyl]-4-propan-2-ylbenzamide is sourced from PubChem (CID 1016533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).