N-(3-chlorophenyl)carbamodithioate;triethylazanium

C13H21ClN2S2 — CID 10979641

IUPACN-(3-chlorophenyl)carbamodithioate;triethylazanium
SMILESCC[NH+](CC)CC.S=C([S-])Nc1cccc(Cl)c1
InChIInChI=1S/C7H6ClNS2.C6H15N/c8-5-2-1-3-6(4-5)9-7(10)11;1-4-7(5-2)6-3/h1-4H,(H2,9,10,11);4-6H2,1-3H3
InChIKeyNJPRHFQVNCWTQE-UHFFFAOYSA-N
MW304.91 g/mol
LogP2.51
Rot. Bonds4

About N-(3-chlorophenyl)carbamodithioate;triethylazanium

N-(3-chlorophenyl)carbamodithioate;triethylazanium (PubChem CID 10979641) has the molecular formula C13H21ClN2S2 and a molecular weight of 304.91 g/mol. Its IUPAC name is N-(3-chlorophenyl)carbamodithioate;triethylazanium.

Molecular Properties

Compound NameN-(3-chlorophenyl)carbamodithioate;triethylazanium
PubChem CID10979641
Molecular FormulaC13H21ClN2S2
Molecular Weight304.91 g/mol
Exact Mass304.08
IUPAC NameN-(3-chlorophenyl)carbamodithioate;triethylazanium
SMILESCC[NH+](CC)CC.S=C([S-])Nc1cccc(Cl)c1
InChIInChI=1S/C7H6ClNS2.C6H15N/c8-5-2-1-3-6(4-5)9-7(10)11;1-4-7(5-2)6-3/h1-4H,(H2,9,10,11);4-6H2,1-3H3
InChIKeyNJPRHFQVNCWTQE-UHFFFAOYSA-N
XLogP2.51
TPSA16.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.91
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

azanium N-(3-chlorophenyl)carbamodithioate
CID 14386032
1-(3-chlorophenyl)-3-ethylthiourea
CID 872568
(3-chlorophenyl)thiourea
CID 2734794
3-(3-chlorophenyl)-1,1-dimethylthiourea
CID 3667583
1,1-dibutyl-3-(3-chlorophenyl)thiourea
CID 3807195
ethyl (3-chlorophenyl)carbamothioylsulfanylformate
CID 3032749
1-carbamothioyl-3-(3-chlorophenyl)thiourea
CID 12932383
N-(3-chlorophenyl)-2-methylbutanamide
CID 4636150
N-[2-[(3-chlorophenyl)carbamothioylamino]ethyl]acetamide
CID 3872004
1-(3-chlorophenyl)-3-(3-ethylphenyl)urea
CID 3247942
1-(3-chloro-4-methylphenyl)-3-(3-chlorophenyl)thiourea
CID 5017952
2-amino-N-(3-chlorophenyl)-2-ethylbutanamide
CID 79809226

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)carbamodithioate;triethylazanium?
The IUPAC name of N-(3-chlorophenyl)carbamodithioate;triethylazanium (CID 10979641) is N-(3-chlorophenyl)carbamodithioate;triethylazanium.
What is the SMILES notation for N-(3-chlorophenyl)carbamodithioate;triethylazanium?
The canonical SMILES for N-(3-chlorophenyl)carbamodithioate;triethylazanium is CC[NH+](CC)CC.S=C([S-])Nc1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)carbamodithioate;triethylazanium?
The InChIKey is NJPRHFQVNCWTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClNS2.C6H15N/c8-5-2-1-3-6(4-5)9-7(10)11;1-4-7(5-2)6-3/h1-4H,(H2,9,10,11);4-6H2,1-3H3.
What are the key properties of N-(3-chlorophenyl)carbamodithioate;triethylazanium?
N-(3-chlorophenyl)carbamodithioate;triethylazanium has a molecular weight of 304.91 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)carbamodithioate;triethylazanium is sourced from PubChem (CID 10979641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).