N,N'-bis[(4-chlorophenyl)methyl]ethanedithioamide

C16H14Cl2N2S2 — CID 3033254

IUPACN,N'-bis[(4-chlorophenyl)methyl]ethanedithioamide
SMILESS=C(NCc1ccc(Cl)cc1)C(=S)NCc1ccc(Cl)cc1
InChIInChI=1S/C16H14Cl2N2S2/c17-13-5-1-11(2-6-13)9-19-15(21)16(22)20-10-12-3-7-14(18)8-4-12/h1-8H,9-10H2,(H,19,21)(H,20,22)
InChIKeyAIUCBVRCPRHCDO-UHFFFAOYSA-N
MW369.34 g/mol
LogP4.53
Rot. Bonds4

About N,N'-bis[(4-chlorophenyl)methyl]ethanedithioamide

N,N'-bis[(4-chlorophenyl)methyl]ethanedithioamide (PubChem CID 3033254) has the molecular formula C16H14Cl2N2S2 and a molecular weight of 369.34 g/mol. Its IUPAC name is N,N'-bis[(4-chlorophenyl)methyl]ethanedithioamide.

Molecular Properties

Compound NameN,N'-bis[(4-chlorophenyl)methyl]ethanedithioamide
PubChem CID3033254
Molecular FormulaC16H14Cl2N2S2
Molecular Weight369.34 g/mol
Exact Mass368.00
IUPAC NameN,N'-bis[(4-chlorophenyl)methyl]ethanedithioamide
SMILESS=C(NCc1ccc(Cl)cc1)C(=S)NCc1ccc(Cl)cc1
InChIInChI=1S/C16H14Cl2N2S2/c17-13-5-1-11(2-6-13)9-19-15(21)16(22)20-10-12-3-7-14(18)8-4-12/h1-8H,9-10H2,(H,19,21)(H,20,22)
InChIKeyAIUCBVRCPRHCDO-UHFFFAOYSA-N
XLogP4.53
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 54.53
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

N-[(4-chlorophenyl)methyl]methanethioamide
CID 58279664
1-[(4-chlorophenyl)methyl]-3-(2-methylpropyl)thiourea
CID 19649361
N'-(2-amino-2-sulfanylideneethyl)-N-[(4-chlorophenyl)methyl]oxamide
CID 43316414
1-(4-chlorophenyl)-3-[(4-methylphenyl)methyl]thiourea
CID 3834758
1-[(4-chlorophenyl)methyl]-3-(3-methylbutyl)thiourea
CID 19652193
1-[(4-chlorophenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 19652264
1-amino-3-[(4-chlorophenyl)methyl]urea
CID 43163863
1-[(4-chlorophenyl)methyl]-3-cyclododecylthiourea
CID 19652517
4-chloro-N-[(4-methoxyphenyl)methyl]benzenecarbothioamide
CID 11022677
N-[(4-carbamothioylphenyl)methyl]-2-(4-chlorophenyl)acetamide
CID 62309826
1-[(4-chlorophenyl)methyl]-3-(2-methylphenyl)thiourea
CID 797624
1-[(4-chlorophenyl)methyl]-3-cyclooctylthiourea
CID 19650547

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(4-chlorophenyl)methyl]ethanedithioamide?
The IUPAC name of N,N'-bis[(4-chlorophenyl)methyl]ethanedithioamide (CID 3033254) is N,N'-bis[(4-chlorophenyl)methyl]ethanedithioamide.
What is the SMILES notation for N,N'-bis[(4-chlorophenyl)methyl]ethanedithioamide?
The canonical SMILES for N,N'-bis[(4-chlorophenyl)methyl]ethanedithioamide is S=C(NCc1ccc(Cl)cc1)C(=S)NCc1ccc(Cl)cc1.
What is the InChIKey of N,N'-bis[(4-chlorophenyl)methyl]ethanedithioamide?
The InChIKey is AIUCBVRCPRHCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2S2/c17-13-5-1-11(2-6-13)9-19-15(21)16(22)20-10-12-3-7-14(18)8-4-12/h1-8H,9-10H2,(H,19,21)(H,20,22).
What are the key properties of N,N'-bis[(4-chlorophenyl)methyl]ethanedithioamide?
N,N'-bis[(4-chlorophenyl)methyl]ethanedithioamide has a molecular weight of 369.34 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(4-chlorophenyl)methyl]ethanedithioamide is sourced from PubChem (CID 3033254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).