2,2-dichloro-N-[ethyl(naphthalen-1-yl)carbamothioyl]-1-methylcyclopropane-1-carboxamide

C18H18Cl2N2OS — CID 3908000

IUPAC2,2-dichloro-N-[ethyl(naphthalen-1-yl)carbamothioyl]-1-methylcyclopropane-1-carboxamide
SMILESCCN(C(=S)NC(=O)C1(C)CC1(Cl)Cl)c1cccc2ccccc12
InChIInChI=1S/C18H18Cl2N2OS/c1-3-22(14-10-6-8-12-7-4-5-9-13(12)14)16(24)21-15(23)17(2)11-18(17,19)20/h4-10H,3,11H2,1-2H3,(H,21,23,24)
InChIKeyBQLZBMMQZPDTHX-UHFFFAOYSA-N
MW381.33 g/mol
LogP4.65
Rot. Bonds3

About 2,2-dichloro-N-[ethyl(naphthalen-1-yl)carbamothioyl]-1-methylcyclopropane-1-carboxamide

2,2-dichloro-N-[ethyl(naphthalen-1-yl)carbamothioyl]-1-methylcyclopropane-1-carboxamide (PubChem CID 3908000) has the molecular formula C18H18Cl2N2OS and a molecular weight of 381.33 g/mol. Its IUPAC name is 2,2-dichloro-N-[ethyl(naphthalen-1-yl)carbamothioyl]-1-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name2,2-dichloro-N-[ethyl(naphthalen-1-yl)carbamothioyl]-1-methylcyclopropane-1-carboxamide
PubChem CID3908000
Molecular FormulaC18H18Cl2N2OS
Molecular Weight381.33 g/mol
Exact Mass380.05
IUPAC Name2,2-dichloro-N-[ethyl(naphthalen-1-yl)carbamothioyl]-1-methylcyclopropane-1-carboxamide
SMILESCCN(C(=S)NC(=O)C1(C)CC1(Cl)Cl)c1cccc2ccccc12
InChIInChI=1S/C18H18Cl2N2OS/c1-3-22(14-10-6-8-12-7-4-5-9-13(12)14)16(24)21-15(23)17(2)11-18(17,19)20/h4-10H,3,11H2,1-2H3,(H,21,23,24)
InChIKeyBQLZBMMQZPDTHX-UHFFFAOYSA-N
XLogP4.65
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.33
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[ethyl(naphthalen-1-yl)carbamothioyl]-1-methylcyclopropane-1-carboxamide?
The IUPAC name of 2,2-dichloro-N-[ethyl(naphthalen-1-yl)carbamothioyl]-1-methylcyclopropane-1-carboxamide (CID 3908000) is 2,2-dichloro-N-[ethyl(naphthalen-1-yl)carbamothioyl]-1-methylcyclopropane-1-carboxamide.
What is the SMILES notation for 2,2-dichloro-N-[ethyl(naphthalen-1-yl)carbamothioyl]-1-methylcyclopropane-1-carboxamide?
The canonical SMILES for 2,2-dichloro-N-[ethyl(naphthalen-1-yl)carbamothioyl]-1-methylcyclopropane-1-carboxamide is CCN(C(=S)NC(=O)C1(C)CC1(Cl)Cl)c1cccc2ccccc12.
What is the InChIKey of 2,2-dichloro-N-[ethyl(naphthalen-1-yl)carbamothioyl]-1-methylcyclopropane-1-carboxamide?
The InChIKey is BQLZBMMQZPDTHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2OS/c1-3-22(14-10-6-8-12-7-4-5-9-13(12)14)16(24)21-15(23)17(2)11-18(17,19)20/h4-10H,3,11H2,1-2H3,(H,21,23,24).
What are the key properties of 2,2-dichloro-N-[ethyl(naphthalen-1-yl)carbamothioyl]-1-methylcyclopropane-1-carboxamide?
2,2-dichloro-N-[ethyl(naphthalen-1-yl)carbamothioyl]-1-methylcyclopropane-1-carboxamide has a molecular weight of 381.33 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-[ethyl(naphthalen-1-yl)carbamothioyl]-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 3908000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).