(4-methylphenyl)methyl N,N-diheptylcarbamodithioate

C23H39NS2 — CID 19910003

IUPAC(4-methylphenyl)methyl N,N-diheptylcarbamodithioate
SMILESCCCCCCCN(CCCCCCC)C(=S)SCc1ccc(C)cc1
InChIInChI=1S/C23H39NS2/c1-4-6-8-10-12-18-24(19-13-11-9-7-5-2)23(25)26-20-22-16-14-21(3)15-17-22/h14-17H,4-13,18-20H2,1-3H3
InChIKeyCGLNPTOOSIWHKK-UHFFFAOYSA-N
MW393.71 g/mol
LogP7.76
Rot. Bonds14

About (4-methylphenyl)methyl N,N-diheptylcarbamodithioate

(4-methylphenyl)methyl N,N-diheptylcarbamodithioate (PubChem CID 19910003) has the molecular formula C23H39NS2 and a molecular weight of 393.71 g/mol. Its IUPAC name is (4-methylphenyl)methyl N,N-diheptylcarbamodithioate.

Molecular Properties

Compound Name(4-methylphenyl)methyl N,N-diheptylcarbamodithioate
PubChem CID19910003
Molecular FormulaC23H39NS2
Molecular Weight393.71 g/mol
Exact Mass393.25
IUPAC Name(4-methylphenyl)methyl N,N-diheptylcarbamodithioate
SMILESCCCCCCCN(CCCCCCC)C(=S)SCc1ccc(C)cc1
InChIInChI=1S/C23H39NS2/c1-4-6-8-10-12-18-24(19-13-11-9-7-5-2)23(25)26-20-22-16-14-21(3)15-17-22/h14-17H,4-13,18-20H2,1-3H3
InChIKeyCGLNPTOOSIWHKK-UHFFFAOYSA-N
XLogP7.76
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.71
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(hydroxymethyl)phenyl]methyl N,N-diethylcarbamodithioate
CID 110005187
1-methyl-4-octylbenzene
CID 11052746
CID 22164562
CID 22164562
1-N,4-N-bis(4-methylphenyl)-1-N,4-N-bis(4-octylphenyl)benzene-1,4-diamine
CID 58273977
N-butyl-2-(4-methylphenyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 78866721
tetrakis(N,N-di(tetradecyl)carbamodithioate);molybdenum(4+)
CID 139855060
hexakis(N,N-dihexylcarbamodithioate);molybdenum
CID 18926193
tetrakis(N-dodecyl-N-hexadecylcarbamodithioate);molybdenum(4+)
CID 141332595
sodium N,N-dihexylcarbamodithioate
CID 23671974
N,N-diheptyl-4-methylaniline
CID 20558578
1-hexyl-4-(4-methylphenyl)sulfanylbenzene
CID 143882001
1-hexyl-4-methylbenzene;toluene
CID 173071388

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl N,N-diheptylcarbamodithioate?
The IUPAC name of (4-methylphenyl)methyl N,N-diheptylcarbamodithioate (CID 19910003) is (4-methylphenyl)methyl N,N-diheptylcarbamodithioate.
What is the SMILES notation for (4-methylphenyl)methyl N,N-diheptylcarbamodithioate?
The canonical SMILES for (4-methylphenyl)methyl N,N-diheptylcarbamodithioate is CCCCCCCN(CCCCCCC)C(=S)SCc1ccc(C)cc1.
What is the InChIKey of (4-methylphenyl)methyl N,N-diheptylcarbamodithioate?
The InChIKey is CGLNPTOOSIWHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39NS2/c1-4-6-8-10-12-18-24(19-13-11-9-7-5-2)23(25)26-20-22-16-14-21(3)15-17-22/h14-17H,4-13,18-20H2,1-3H3.
What are the key properties of (4-methylphenyl)methyl N,N-diheptylcarbamodithioate?
(4-methylphenyl)methyl N,N-diheptylcarbamodithioate has a molecular weight of 393.71 g/mol, XLogP of 7.76, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl N,N-diheptylcarbamodithioate is sourced from PubChem (CID 19910003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).