N-(3-carbamothioylpentan-3-yl)-2-(3,4-dichlorophenyl)acetamide

C14H18Cl2N2OS — CID 63045274

IUPACN-(3-carbamothioylpentan-3-yl)-2-(3,4-dichlorophenyl)acetamide
SMILESCCC(CC)(NC(=O)Cc1ccc(Cl)c(Cl)c1)C(N)=S
InChIInChI=1S/C14H18Cl2N2OS/c1-3-14(4-2,13(17)20)18-12(19)8-9-5-6-10(15)11(16)7-9/h5-7H,3-4,8H2,1-2H3,(H2,17,20)(H,18,19)
InChIKeyKELRDYBCHUGAKP-UHFFFAOYSA-N
MW333.28 g/mol
LogP3.50
Rot. Bonds6

About N-(3-carbamothioylpentan-3-yl)-2-(3,4-dichlorophenyl)acetamide

N-(3-carbamothioylpentan-3-yl)-2-(3,4-dichlorophenyl)acetamide (PubChem CID 63045274) has the molecular formula C14H18Cl2N2OS and a molecular weight of 333.28 g/mol. Its IUPAC name is N-(3-carbamothioylpentan-3-yl)-2-(3,4-dichlorophenyl)acetamide.

Molecular Properties

Compound NameN-(3-carbamothioylpentan-3-yl)-2-(3,4-dichlorophenyl)acetamide
PubChem CID63045274
Molecular FormulaC14H18Cl2N2OS
Molecular Weight333.28 g/mol
Exact Mass332.05
IUPAC NameN-(3-carbamothioylpentan-3-yl)-2-(3,4-dichlorophenyl)acetamide
SMILESCCC(CC)(NC(=O)Cc1ccc(Cl)c(Cl)c1)C(N)=S
InChIInChI=1S/C14H18Cl2N2OS/c1-3-14(4-2,13(17)20)18-12(19)8-9-5-6-10(15)11(16)7-9/h5-7H,3-4,8H2,1-2H3,(H2,17,20)(H,18,19)
InChIKeyKELRDYBCHUGAKP-UHFFFAOYSA-N
XLogP3.50
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.28
LogP ≤ 53.50
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

2-[[2-(3,4-dichlorophenyl)acetyl]amino]-2-methylpropanoic acid
CID 61261366
N-(1-amino-1-sulfanylidenepropan-2-yl)-2-(3,4-dichlorophenyl)acetamide
CID 63044929
N-[(2R)-butan-2-yl]-2-(3,4-dichlorophenyl)acetamide
CID 94336012
[[2-(3,4-dichlorophenyl)acetyl]amino]carbamic acid
CID 146586124
2-[[2-(3,4-dichlorophenyl)acetyl]amino]propanediamide
CID 47140929
N-(3-carbamothioylpentan-3-yl)-2-(4-chlorophenoxy)acetamide
CID 61120992
2-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-methylpentanamide
CID 78773290
N-(2-amino-2-sulfanylideneethyl)-2-(3,4-dichlorophenyl)-N-ethylacetamide
CID 63045790
2-(3,4-dichlorophenyl)-N-(2-oxopropyl)acetamide
CID 64996675
1-(3,4-dichlorophenyl)-3-(dimethylamino)-3-ethylpentan-2-one
CID 79062065
N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-2-(3,4-dichlorophenyl)acetamide
CID 77039237
[2-(ethylamino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 2514718

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamothioylpentan-3-yl)-2-(3,4-dichlorophenyl)acetamide?
The IUPAC name of N-(3-carbamothioylpentan-3-yl)-2-(3,4-dichlorophenyl)acetamide (CID 63045274) is N-(3-carbamothioylpentan-3-yl)-2-(3,4-dichlorophenyl)acetamide.
What is the SMILES notation for N-(3-carbamothioylpentan-3-yl)-2-(3,4-dichlorophenyl)acetamide?
The canonical SMILES for N-(3-carbamothioylpentan-3-yl)-2-(3,4-dichlorophenyl)acetamide is CCC(CC)(NC(=O)Cc1ccc(Cl)c(Cl)c1)C(N)=S.
What is the InChIKey of N-(3-carbamothioylpentan-3-yl)-2-(3,4-dichlorophenyl)acetamide?
The InChIKey is KELRDYBCHUGAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2OS/c1-3-14(4-2,13(17)20)18-12(19)8-9-5-6-10(15)11(16)7-9/h5-7H,3-4,8H2,1-2H3,(H2,17,20)(H,18,19).
What are the key properties of N-(3-carbamothioylpentan-3-yl)-2-(3,4-dichlorophenyl)acetamide?
N-(3-carbamothioylpentan-3-yl)-2-(3,4-dichlorophenyl)acetamide has a molecular weight of 333.28 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamothioylpentan-3-yl)-2-(3,4-dichlorophenyl)acetamide is sourced from PubChem (CID 63045274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).