bis(2-hexadecylphenyl)carbamodithioic acid

C45H75NS2 — CID 141090345

IUPACbis(2-hexadecylphenyl)carbamodithioic acid
SMILESCCCCCCCCCCCCCCCCc1ccccc1N(C(=S)S)c1ccccc1CCCCCCCCCCCCCCCC
InChIInChI=1S/C45H75NS2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35-41-37-31-33-39-43(41)46(45(47)48)44-40-34-32-38-42(44)36-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-34,37-40H,3-30,35-36H2,1-2H3,(H,47,48)
InChIKeyIKTUWJTXNKFTEY-UHFFFAOYSA-N
MW694.24 g/mol
LogP16.09
Rot. Bonds32

About bis(2-hexadecylphenyl)carbamodithioic acid

bis(2-hexadecylphenyl)carbamodithioic acid (PubChem CID 141090345) has the molecular formula C45H75NS2 and a molecular weight of 694.24 g/mol. Its IUPAC name is bis(2-hexadecylphenyl)carbamodithioic acid.

Molecular Properties

Compound Namebis(2-hexadecylphenyl)carbamodithioic acid
PubChem CID141090345
Molecular FormulaC45H75NS2
Molecular Weight694.24 g/mol
Exact Mass693.53
IUPAC Namebis(2-hexadecylphenyl)carbamodithioic acid
SMILESCCCCCCCCCCCCCCCCc1ccccc1N(C(=S)S)c1ccccc1CCCCCCCCCCCCCCCC
InChIInChI=1S/C45H75NS2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35-41-37-31-33-39-43(41)46(45(47)48)44-40-34-32-38-42(44)36-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-34,37-40H,3-30,35-36H2,1-2H3,(H,47,48)
InChIKeyIKTUWJTXNKFTEY-UHFFFAOYSA-N
XLogP16.09
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds32
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.24
LogP ≤ 516.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tetrakis(N,N-bis(2-tetradecylphenyl)carbamodithioate);molybdenum(4+)
CID 141237212
zinc bis(N,N-bis(2-octylphenyl)carbamodithioate)
CID 141237209
2-heptyl-N,N-dimethylaniline
CID 69464807
2-heptadecyl-N,N-dimethylaniline;hydrochloride
CID 175215390
N,N-dimethyl-2-nonadecylaniline;hydrochloride
CID 175204059
2-dodecyl-N,N-dimethylaniline;hydrobromide
CID 175216326
N,N-dimethyl-2-octadecylaniline;hydrobromide
CID 175213757
hydroxy N,N-bis(2-butylphenyl)carbamodithioate
CID 18000653
(2-heptylphenyl)-phenylcarbamic acid
CID 151491394
N,N-diethyl-2-heptadecylaniline
CID 175210337
N,N-diethyl-2-tetradecylaniline
CID 174968548
N,N-diethyl-2-octylaniline;hydrobromide
CID 175207974

Frequently Asked Questions

What is the IUPAC name of bis(2-hexadecylphenyl)carbamodithioic acid?
The IUPAC name of bis(2-hexadecylphenyl)carbamodithioic acid (CID 141090345) is bis(2-hexadecylphenyl)carbamodithioic acid.
What is the SMILES notation for bis(2-hexadecylphenyl)carbamodithioic acid?
The canonical SMILES for bis(2-hexadecylphenyl)carbamodithioic acid is CCCCCCCCCCCCCCCCc1ccccc1N(C(=S)S)c1ccccc1CCCCCCCCCCCCCCCC.
What is the InChIKey of bis(2-hexadecylphenyl)carbamodithioic acid?
The InChIKey is IKTUWJTXNKFTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H75NS2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35-41-37-31-33-39-43(41)46(45(47)48)44-40-34-32-38-42(44)36-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-34,37-40H,3-30,35-36H2,1-2H3,(H,47,48).
What are the key properties of bis(2-hexadecylphenyl)carbamodithioic acid?
bis(2-hexadecylphenyl)carbamodithioic acid has a molecular weight of 694.24 g/mol, XLogP of 16.09, 32 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hexadecylphenyl)carbamodithioic acid is sourced from PubChem (CID 141090345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).