2-phenylethylcarbamothioylsulfanyl N-(2-phenylethyl)carbamodithioate

C18H20N2S4 — CID 154488014

IUPAC2-phenylethylcarbamothioylsulfanyl N-(2-phenylethyl)carbamodithioate
SMILESS=C(NCCc1ccccc1)SSC(=S)NCCc1ccccc1
InChIInChI=1S/C18H20N2S4/c21-17(19-13-11-15-7-3-1-4-8-15)23-24-18(22)20-14-12-16-9-5-2-6-10-16/h1-10H,11-14H2,(H,19,21)(H,20,22)
InChIKeyMSCJNSYCILRLJO-UHFFFAOYSA-N
MW392.64 g/mol
LogP4.60
Rot. Bonds6

About 2-phenylethylcarbamothioylsulfanyl N-(2-phenylethyl)carbamodithioate

2-phenylethylcarbamothioylsulfanyl N-(2-phenylethyl)carbamodithioate (PubChem CID 154488014) has the molecular formula C18H20N2S4 and a molecular weight of 392.64 g/mol. Its IUPAC name is 2-phenylethylcarbamothioylsulfanyl N-(2-phenylethyl)carbamodithioate.

Molecular Properties

Compound Name2-phenylethylcarbamothioylsulfanyl N-(2-phenylethyl)carbamodithioate
PubChem CID154488014
Molecular FormulaC18H20N2S4
Molecular Weight392.64 g/mol
Exact Mass392.05
IUPAC Name2-phenylethylcarbamothioylsulfanyl N-(2-phenylethyl)carbamodithioate
SMILESS=C(NCCc1ccccc1)SSC(=S)NCCc1ccccc1
InChIInChI=1S/C18H20N2S4/c21-17(19-13-11-15-7-3-1-4-8-15)23-24-18(22)20-14-12-16-9-5-2-6-10-16/h1-10H,11-14H2,(H,19,21)(H,20,22)
InChIKeyMSCJNSYCILRLJO-UHFFFAOYSA-N
XLogP4.60
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.64
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzylcarbamothioylsulfanyl N-benzylcarbamodithioate
CID 57324056
N-(2-phenylethyl)ethanethioamide
CID 58678856
N-(2-phenylethyl)benzenecarbothioamide
CID 708576
sodium N-(2-phenylethyl)carbamodithioate
CID 23697126
1-(2-hydroxyethyl)-3-(2-phenylethyl)thiourea
CID 2166227
methyl N-(3-phenylpropyl)carbamodithioate
CID 14581310
1-(2-methylbutan-2-yl)-3-(2-phenylethyl)thiourea
CID 19652822
1-(3-hydroxypropyl)-3-(2-phenylethyl)thiourea
CID 2171228
N-(2-phenylethyl)thiomorpholine-4-carbothioamide
CID 3686189
2-phenylethylcarbamothioic S-acid
CID 11116669
molecular hydrogen;2-phenylethylcarbamic acid
CID 145072858
1-benzyl-1,3-bis(2-phenylethyl)thiourea
CID 7941441

Frequently Asked Questions

What is the IUPAC name of 2-phenylethylcarbamothioylsulfanyl N-(2-phenylethyl)carbamodithioate?
The IUPAC name of 2-phenylethylcarbamothioylsulfanyl N-(2-phenylethyl)carbamodithioate (CID 154488014) is 2-phenylethylcarbamothioylsulfanyl N-(2-phenylethyl)carbamodithioate.
What is the SMILES notation for 2-phenylethylcarbamothioylsulfanyl N-(2-phenylethyl)carbamodithioate?
The canonical SMILES for 2-phenylethylcarbamothioylsulfanyl N-(2-phenylethyl)carbamodithioate is S=C(NCCc1ccccc1)SSC(=S)NCCc1ccccc1.
What is the InChIKey of 2-phenylethylcarbamothioylsulfanyl N-(2-phenylethyl)carbamodithioate?
The InChIKey is MSCJNSYCILRLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2S4/c21-17(19-13-11-15-7-3-1-4-8-15)23-24-18(22)20-14-12-16-9-5-2-6-10-16/h1-10H,11-14H2,(H,19,21)(H,20,22).
What are the key properties of 2-phenylethylcarbamothioylsulfanyl N-(2-phenylethyl)carbamodithioate?
2-phenylethylcarbamothioylsulfanyl N-(2-phenylethyl)carbamodithioate has a molecular weight of 392.64 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethylcarbamothioylsulfanyl N-(2-phenylethyl)carbamodithioate is sourced from PubChem (CID 154488014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).