N-(2,5-dichlorophenyl)-2-[(3,4-dimethylphenyl)carbamothioylamino]acetamide

C17H17Cl2N3OS — CID 8683535

IUPACN-(2,5-dichlorophenyl)-2-[(3,4-dimethylphenyl)carbamothioylamino]acetamide
SMILESCc1ccc(NC(=S)NCC(=O)Nc2cc(Cl)ccc2Cl)cc1C
InChIInChI=1S/C17H17Cl2N3OS/c1-10-3-5-13(7-11(10)2)21-17(24)20-9-16(23)22-15-8-12(18)4-6-14(15)19/h3-8H,9H2,1-2H3,(H,22,23)(H2,20,21,24)
InChIKeyPKDYSSDWBVXPBU-UHFFFAOYSA-N
MW382.32 g/mol
LogP4.54
Rot. Bonds4

About N-(2,5-dichlorophenyl)-2-[(3,4-dimethylphenyl)carbamothioylamino]acetamide

N-(2,5-dichlorophenyl)-2-[(3,4-dimethylphenyl)carbamothioylamino]acetamide (PubChem CID 8683535) has the molecular formula C17H17Cl2N3OS and a molecular weight of 382.32 g/mol. Its IUPAC name is N-(2,5-dichlorophenyl)-2-[(3,4-dimethylphenyl)carbamothioylamino]acetamide.

Molecular Properties

Compound NameN-(2,5-dichlorophenyl)-2-[(3,4-dimethylphenyl)carbamothioylamino]acetamide
PubChem CID8683535
Molecular FormulaC17H17Cl2N3OS
Molecular Weight382.32 g/mol
Exact Mass381.05
IUPAC NameN-(2,5-dichlorophenyl)-2-[(3,4-dimethylphenyl)carbamothioylamino]acetamide
SMILESCc1ccc(NC(=S)NCC(=O)Nc2cc(Cl)ccc2Cl)cc1C
InChIInChI=1S/C17H17Cl2N3OS/c1-10-3-5-13(7-11(10)2)21-17(24)20-9-16(23)22-15-8-12(18)4-6-14(15)19/h3-8H,9H2,1-2H3,(H,22,23)(H2,20,21,24)
InChIKeyPKDYSSDWBVXPBU-UHFFFAOYSA-N
XLogP4.54
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.32
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-2-methylphenyl)-2-[(3-chloro-4-methylphenyl)carbamothioylamino]acetamide
CID 9216941
1-[(4-chloro-2-methylphenyl)methyl]-3-(3,4-dimethylphenyl)thiourea
CID 4665239
N-[2-(2,5-dichloroanilino)-2-oxoethyl]-2-methylpropanamide
CID 47097183
1-N'-(2,5-dichlorophenyl)-1-N-(3,4-dimethylphenyl)cyclopropane-1,1-dicarboxamide
CID 108981442
2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-N-(2,6-dimethylphenyl)acetamide
CID 8790864
2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-N-(2,5-dichlorophenyl)acetamide
CID 7936907
N-[2-(2,5-dichloroanilino)-2-oxoethyl]-2-phenylacetamide
CID 2449630
N-[(2,5-dichlorophenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 1335803
N-[2-(2,5-dichloroanilino)-2-oxoethyl]-2-ethylbutanamide
CID 47097189
N-[2-(2,5-dichloroanilino)-2-oxoethyl]-4-(methylamino)butanamide;hydrochloride
CID 119683791
methyl 4-[[2-(2,5-dichloroanilino)-2-oxoethyl]amino]benzoate
CID 9083030
N-(2,5-dichlorophenyl)-2-(3,5-dimethylanilino)acetamide
CID 54813314

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dichlorophenyl)-2-[(3,4-dimethylphenyl)carbamothioylamino]acetamide?
The IUPAC name of N-(2,5-dichlorophenyl)-2-[(3,4-dimethylphenyl)carbamothioylamino]acetamide (CID 8683535) is N-(2,5-dichlorophenyl)-2-[(3,4-dimethylphenyl)carbamothioylamino]acetamide.
What is the SMILES notation for N-(2,5-dichlorophenyl)-2-[(3,4-dimethylphenyl)carbamothioylamino]acetamide?
The canonical SMILES for N-(2,5-dichlorophenyl)-2-[(3,4-dimethylphenyl)carbamothioylamino]acetamide is Cc1ccc(NC(=S)NCC(=O)Nc2cc(Cl)ccc2Cl)cc1C.
What is the InChIKey of N-(2,5-dichlorophenyl)-2-[(3,4-dimethylphenyl)carbamothioylamino]acetamide?
The InChIKey is PKDYSSDWBVXPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N3OS/c1-10-3-5-13(7-11(10)2)21-17(24)20-9-16(23)22-15-8-12(18)4-6-14(15)19/h3-8H,9H2,1-2H3,(H,22,23)(H2,20,21,24).
What are the key properties of N-(2,5-dichlorophenyl)-2-[(3,4-dimethylphenyl)carbamothioylamino]acetamide?
N-(2,5-dichlorophenyl)-2-[(3,4-dimethylphenyl)carbamothioylamino]acetamide has a molecular weight of 382.32 g/mol, XLogP of 4.54, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dichlorophenyl)-2-[(3,4-dimethylphenyl)carbamothioylamino]acetamide is sourced from PubChem (CID 8683535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).