2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-N-(2,6-dimethylphenyl)acetamide

C17H17ClFN3OS — CID 8790864

IUPAC2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CNC(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H17ClFN3OS/c1-10-4-3-5-11(2)16(10)22-15(23)9-20-17(24)21-12-6-7-14(19)13(18)8-12/h3-8H,9H2,1-2H3,(H,22,23)(H2,20,21,24)
InChIKeyVKDNVBLJCZXUEQ-UHFFFAOYSA-N
MW365.86 g/mol
LogP4.02
Rot. Bonds4

About 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-N-(2,6-dimethylphenyl)acetamide

2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 8790864) has the molecular formula C17H17ClFN3OS and a molecular weight of 365.86 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-N-(2,6-dimethylphenyl)acetamide
PubChem CID8790864
Molecular FormulaC17H17ClFN3OS
Molecular Weight365.86 g/mol
Exact Mass365.08
IUPAC Name2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CNC(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H17ClFN3OS/c1-10-4-3-5-11(2)16(10)22-15(23)9-20-17(24)21-12-6-7-14(19)13(18)8-12/h3-8H,9H2,1-2H3,(H,22,23)(H2,20,21,24)
InChIKeyVKDNVBLJCZXUEQ-UHFFFAOYSA-N
XLogP4.02
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.86
LogP ≤ 54.02
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-(2,6-dimethylphenyl)-2-[(4-fluorophenyl)carbamothioylamino]acetamide
CID 8790825
N-(3-chloro-4-fluorophenyl)-3-(2,6-dimethylanilino)propanamide
CID 109035868
N-(3-chloro-2-methylphenyl)-2-[(3-chloro-4-methylphenyl)carbamothioylamino]acetamide
CID 9216941
2-[4-[(3-chloro-4-fluorophenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 74229439
N-(2,6-dimethylphenyl)-2-(methylcarbamothioylamino)acetamide
CID 8790815
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-methylbenzamide
CID 886248
1-(3-chloro-4-fluorophenyl)-3-propylthiourea
CID 8618876
N-(2,5-dichlorophenyl)-2-[(3,4-dimethylphenyl)carbamothioylamino]acetamide
CID 8683535
N-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-4-(2-methylphenyl)-4-oxobutanamide
CID 110625454
1-(3-chloro-4-fluorophenyl)-3-[[2-(4-methylanilino)acetyl]amino]thiourea
CID 8617704
N-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-3-(3-chlorophenyl)propanamide
CID 110625415
pentyl 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]acetate
CID 3863219

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-N-(2,6-dimethylphenyl)acetamide (CID 8790864) is 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-N-(2,6-dimethylphenyl)acetamide is Cc1cccc(C)c1NC(=O)CNC(=S)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is VKDNVBLJCZXUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3OS/c1-10-4-3-5-11(2)16(10)22-15(23)9-20-17(24)21-12-6-7-14(19)13(18)8-12/h3-8H,9H2,1-2H3,(H,22,23)(H2,20,21,24).
What are the key properties of 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-N-(2,6-dimethylphenyl)acetamide?
2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 365.86 g/mol, XLogP of 4.02, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 8790864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).