2,2-dichloro-1-methyl-N-[2-(4-methylphenyl)sulfanylethyl]cyclopropane-1-carboxamide

C14H17Cl2NOS — CID 46474945

IUPAC2,2-dichloro-1-methyl-N-[2-(4-methylphenyl)sulfanylethyl]cyclopropane-1-carboxamide
SMILESCc1ccc(SCCNC(=O)C2(C)CC2(Cl)Cl)cc1
InChIInChI=1S/C14H17Cl2NOS/c1-10-3-5-11(6-4-10)19-8-7-17-12(18)13(2)9-14(13,15)16/h3-6H,7-9H2,1-2H3,(H,17,18)
InChIKeyFDOIYWWDPXTTCD-UHFFFAOYSA-N
MW318.27 g/mol
LogP3.79
Rot. Bonds5

About 2,2-dichloro-1-methyl-N-[2-(4-methylphenyl)sulfanylethyl]cyclopropane-1-carboxamide

2,2-dichloro-1-methyl-N-[2-(4-methylphenyl)sulfanylethyl]cyclopropane-1-carboxamide (PubChem CID 46474945) has the molecular formula C14H17Cl2NOS and a molecular weight of 318.27 g/mol. Its IUPAC name is 2,2-dichloro-1-methyl-N-[2-(4-methylphenyl)sulfanylethyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2,2-dichloro-1-methyl-N-[2-(4-methylphenyl)sulfanylethyl]cyclopropane-1-carboxamide
PubChem CID46474945
Molecular FormulaC14H17Cl2NOS
Molecular Weight318.27 g/mol
Exact Mass317.04
IUPAC Name2,2-dichloro-1-methyl-N-[2-(4-methylphenyl)sulfanylethyl]cyclopropane-1-carboxamide
SMILESCc1ccc(SCCNC(=O)C2(C)CC2(Cl)Cl)cc1
InChIInChI=1S/C14H17Cl2NOS/c1-10-3-5-11(6-4-10)19-8-7-17-12(18)13(2)9-14(13,15)16/h3-6H,7-9H2,1-2H3,(H,17,18)
InChIKeyFDOIYWWDPXTTCD-UHFFFAOYSA-N
XLogP3.79
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.27
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-N-[2-(4-methylphenyl)sulfanylethyl]cyclopentane-1-carboxamide
CID 55436081
2,2,2-trifluoro-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 71411756
2-hydroxy-N-[2-(4-methylphenyl)sulfanylethyl]cyclopentane-1-carboxamide
CID 110015113
2-(cyclopropylmethylamino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 119691502
2-(2-chlorophenyl)sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 7604280
1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(4-methylphenyl)sulfanylethyl]urea
CID 111504144
3-(4-fluorophenyl)-N-[2-(4-methylphenyl)sulfanylethyl]propanamide
CID 100530141
2-amino-N-[2-(4-methylphenyl)sulfanylethyl]-2-phenylpropanamide
CID 120587289
(2S)-2-(carbamoylamino)-N-[2-(4-methylphenyl)sulfanylethyl]propanamide
CID 32710807
2,2-dichloro-1-methyl-N-[2-(2-methylpropanoylamino)ethyl]cyclopropane-1-carboxamide
CID 43005392
4-[3-[2-(4-methylphenyl)sulfanylethylamino]-3-oxopropyl]benzoic acid
CID 119181630
1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]thiourea
CID 2287978

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-1-methyl-N-[2-(4-methylphenyl)sulfanylethyl]cyclopropane-1-carboxamide?
The IUPAC name of 2,2-dichloro-1-methyl-N-[2-(4-methylphenyl)sulfanylethyl]cyclopropane-1-carboxamide (CID 46474945) is 2,2-dichloro-1-methyl-N-[2-(4-methylphenyl)sulfanylethyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2,2-dichloro-1-methyl-N-[2-(4-methylphenyl)sulfanylethyl]cyclopropane-1-carboxamide?
The canonical SMILES for 2,2-dichloro-1-methyl-N-[2-(4-methylphenyl)sulfanylethyl]cyclopropane-1-carboxamide is Cc1ccc(SCCNC(=O)C2(C)CC2(Cl)Cl)cc1.
What is the InChIKey of 2,2-dichloro-1-methyl-N-[2-(4-methylphenyl)sulfanylethyl]cyclopropane-1-carboxamide?
The InChIKey is FDOIYWWDPXTTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NOS/c1-10-3-5-11(6-4-10)19-8-7-17-12(18)13(2)9-14(13,15)16/h3-6H,7-9H2,1-2H3,(H,17,18).
What are the key properties of 2,2-dichloro-1-methyl-N-[2-(4-methylphenyl)sulfanylethyl]cyclopropane-1-carboxamide?
2,2-dichloro-1-methyl-N-[2-(4-methylphenyl)sulfanylethyl]cyclopropane-1-carboxamide has a molecular weight of 318.27 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-1-methyl-N-[2-(4-methylphenyl)sulfanylethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 46474945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).