N-[(2,4-dichlorophenyl)methyl]naphthalene-1-carbothioamide

C18H13Cl2NS — CID 2455036

IUPACN-[(2,4-dichlorophenyl)methyl]naphthalene-1-carbothioamide
SMILESS=C(NCc1ccc(Cl)cc1Cl)c1cccc2ccccc12
InChIInChI=1S/C18H13Cl2NS/c19-14-9-8-13(17(20)10-14)11-21-18(22)16-7-3-5-12-4-1-2-6-15(12)16/h1-10H,11H2,(H,21,22)
InChIKeyVANNLGUBOBFSEM-UHFFFAOYSA-N
MW346.28 g/mol
LogP5.61
Rot. Bonds3

About N-[(2,4-dichlorophenyl)methyl]naphthalene-1-carbothioamide

N-[(2,4-dichlorophenyl)methyl]naphthalene-1-carbothioamide (PubChem CID 2455036) has the molecular formula C18H13Cl2NS and a molecular weight of 346.28 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]naphthalene-1-carbothioamide.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]naphthalene-1-carbothioamide
PubChem CID2455036
Molecular FormulaC18H13Cl2NS
Molecular Weight346.28 g/mol
Exact Mass345.01
IUPAC NameN-[(2,4-dichlorophenyl)methyl]naphthalene-1-carbothioamide
SMILESS=C(NCc1ccc(Cl)cc1Cl)c1cccc2ccccc12
InChIInChI=1S/C18H13Cl2NS/c19-14-9-8-13(17(20)10-14)11-21-18(22)16-7-3-5-12-4-1-2-6-15(12)16/h1-10H,11H2,(H,21,22)
InChIKeyVANNLGUBOBFSEM-UHFFFAOYSA-N
XLogP5.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.28
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2,4-dichlorophenyl)methylthiourea;hydrochloride
CID 46736571
N-[(2,4-dichlorophenyl)methyl]-2-[methylsulfonyl(naphthalen-1-yl)amino]acetamide
CID 51343008
1-[(2-bromophenyl)methyl]-3-[(2,4-dichlorophenyl)methyl]thiourea
CID 3823326
N-[(2,4-dichlorophenyl)methyl]-2-iodoacetamide
CID 70030657
1-[(2-chloro-4-fluorophenyl)methyl]-3-[(2,4-dichlorophenyl)methyl]thiourea
CID 3574054
(2,5-dichlorophenyl)-naphthalen-1-ylmethanone
CID 43167267
N-[(2,4-dichlorophenyl)methyl]methanethioamide
CID 58279654
N-[(2,4-dichlorophenyl)methyl]carbamoyl bromide
CID 115193657
N-[(2,4-dichlorophenyl)methyl]quinoline-2-carboxamide
CID 2707271
N-benzyl-2-[(2,4-dichlorophenyl)methylamino]acetamide
CID 60647537
N-[(2-chlorophenyl)methyl]-1-(2,4-dichlorophenyl)methanamine
CID 4715652
N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)naphthalene-1-carboxamide
CID 17014011

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]naphthalene-1-carbothioamide?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]naphthalene-1-carbothioamide (CID 2455036) is N-[(2,4-dichlorophenyl)methyl]naphthalene-1-carbothioamide.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]naphthalene-1-carbothioamide?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]naphthalene-1-carbothioamide is S=C(NCc1ccc(Cl)cc1Cl)c1cccc2ccccc12.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]naphthalene-1-carbothioamide?
The InChIKey is VANNLGUBOBFSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2NS/c19-14-9-8-13(17(20)10-14)11-21-18(22)16-7-3-5-12-4-1-2-6-15(12)16/h1-10H,11H2,(H,21,22).
What are the key properties of N-[(2,4-dichlorophenyl)methyl]naphthalene-1-carbothioamide?
N-[(2,4-dichlorophenyl)methyl]naphthalene-1-carbothioamide has a molecular weight of 346.28 g/mol, XLogP of 5.61, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]naphthalene-1-carbothioamide is sourced from PubChem (CID 2455036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).