hydroxy N,N-bis(2-butylphenyl)carbamodithioate

C21H27NOS2 — CID 18000653

IUPAChydroxy N,N-bis(2-butylphenyl)carbamodithioate
SMILESCCCCc1ccccc1N(C(=S)SO)c1ccccc1CCCC
InChIInChI=1S/C21H27NOS2/c1-3-5-11-17-13-7-9-15-19(17)22(21(24)25-23)20-16-10-8-14-18(20)12-6-4-2/h7-10,13-16,23H,3-6,11-12H2,1-2H3
InChIKeyPMHYUPBSPXTOBD-UHFFFAOYSA-N
MW373.59 g/mol
LogP7.00
Rot. Bonds8

About hydroxy N,N-bis(2-butylphenyl)carbamodithioate

hydroxy N,N-bis(2-butylphenyl)carbamodithioate (PubChem CID 18000653) has the molecular formula C21H27NOS2 and a molecular weight of 373.59 g/mol. Its IUPAC name is hydroxy N,N-bis(2-butylphenyl)carbamodithioate.

Molecular Properties

Compound Namehydroxy N,N-bis(2-butylphenyl)carbamodithioate
PubChem CID18000653
Molecular FormulaC21H27NOS2
Molecular Weight373.59 g/mol
Exact Mass373.15
IUPAC Namehydroxy N,N-bis(2-butylphenyl)carbamodithioate
SMILESCCCCc1ccccc1N(C(=S)SO)c1ccccc1CCCC
InChIInChI=1S/C21H27NOS2/c1-3-5-11-17-13-7-9-15-19(17)22(21(24)25-23)20-16-10-8-14-18(20)12-6-4-2/h7-10,13-16,23H,3-6,11-12H2,1-2H3
InChIKeyPMHYUPBSPXTOBD-UHFFFAOYSA-N
XLogP7.00
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.59
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(2-hexadecylphenyl)carbamodithioic acid
CID 141090345
tetrakis(N,N-bis(2-tetradecylphenyl)carbamodithioate);molybdenum(4+)
CID 141237212
zinc bis(N,N-bis(2-octylphenyl)carbamodithioate)
CID 141237209
(2-butylphenyl)-methylcarbamic acid
CID 57194702
2-heptyl-N,N-dimethylaniline
CID 69464807
(2-heptylphenyl)-phenylcarbamic acid
CID 151491394
CID 159940559
CID 159940559
N,N-dimethyl-2-nonadecylaniline;hydrochloride
CID 175204059
2-heptadecyl-N,N-dimethylaniline;hydrochloride
CID 175215390
2-dodecyl-N,N-dimethylaniline;hydrobromide
CID 175216326
N,N-dimethyl-2-octadecylaniline;hydrobromide
CID 175213757
N,N-diethyl-2-heptadecylaniline
CID 175210337

Frequently Asked Questions

What is the IUPAC name of hydroxy N,N-bis(2-butylphenyl)carbamodithioate?
The IUPAC name of hydroxy N,N-bis(2-butylphenyl)carbamodithioate (CID 18000653) is hydroxy N,N-bis(2-butylphenyl)carbamodithioate.
What is the SMILES notation for hydroxy N,N-bis(2-butylphenyl)carbamodithioate?
The canonical SMILES for hydroxy N,N-bis(2-butylphenyl)carbamodithioate is CCCCc1ccccc1N(C(=S)SO)c1ccccc1CCCC.
What is the InChIKey of hydroxy N,N-bis(2-butylphenyl)carbamodithioate?
The InChIKey is PMHYUPBSPXTOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NOS2/c1-3-5-11-17-13-7-9-15-19(17)22(21(24)25-23)20-16-10-8-14-18(20)12-6-4-2/h7-10,13-16,23H,3-6,11-12H2,1-2H3.
What are the key properties of hydroxy N,N-bis(2-butylphenyl)carbamodithioate?
hydroxy N,N-bis(2-butylphenyl)carbamodithioate has a molecular weight of 373.59 g/mol, XLogP of 7.00, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy N,N-bis(2-butylphenyl)carbamodithioate is sourced from PubChem (CID 18000653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).