(2-methyl-4-propyltridecan-4-yl) carbamodithioate

C18H37NS2 — CID 87487808

IUPAC(2-methyl-4-propyltridecan-4-yl) carbamodithioate
SMILESCCCCCCCCCC(CCC)(CC(C)C)SC(N)=S
InChIInChI=1S/C18H37NS2/c1-5-7-8-9-10-11-12-14-18(13-6-2,15-16(3)4)21-17(19)20/h16H,5-15H2,1-4H3,(H2,19,20)
InChIKeyDEPSAXSXKCRZOR-UHFFFAOYSA-N
MW331.64 g/mol
LogP6.69
Rot. Bonds13

About (2-methyl-4-propyltridecan-4-yl) carbamodithioate

(2-methyl-4-propyltridecan-4-yl) carbamodithioate (PubChem CID 87487808) has the molecular formula C18H37NS2 and a molecular weight of 331.64 g/mol. Its IUPAC name is (2-methyl-4-propyltridecan-4-yl) carbamodithioate.

Molecular Properties

Compound Name(2-methyl-4-propyltridecan-4-yl) carbamodithioate
PubChem CID87487808
Molecular FormulaC18H37NS2
Molecular Weight331.64 g/mol
Exact Mass331.24
IUPAC Name(2-methyl-4-propyltridecan-4-yl) carbamodithioate
SMILESCCCCCCCCCC(CCC)(CC(C)C)SC(N)=S
InChIInChI=1S/C18H37NS2/c1-5-7-8-9-10-11-12-14-18(13-6-2,15-16(3)4)21-17(19)20/h16H,5-15H2,1-4H3,(H2,19,20)
InChIKeyDEPSAXSXKCRZOR-UHFFFAOYSA-N
XLogP6.69
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.64
LogP ≤ 56.69
H-Bond Donors ≤ 51
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

6-pentyl-6-(6-pentylundecan-6-yldisulfanyl)undecane
CID 154151409
9-octyl-9-(9-octyloctadecan-9-yldisulfanyl)octadecane
CID 154104179
4,4-diiodo-2-methyltridecane
CID 150045572
4,4-dibromo-2-methyltridecane
CID 150687022
2,4-dimethylnonan-4-ol
CID 3018500
4-ethyl-2,4-dimethylundecane
CID 22481197
4,4-dimethyldecan-2-ol
CID 19931322
hydroxylamine;2-methylnonadecane
CID 87902402
pentacontane;2,2,4-trimethylpentane
CID 174882537
heptyl carbamodithioate
CID 3738854
tetradecan-2-ylthiourea
CID 21132755
4-(2,4-dimethyloctadecan-4-yloxy)-2,4-dimethyloctadecane
CID 87666384

Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-propyltridecan-4-yl) carbamodithioate?
The IUPAC name of (2-methyl-4-propyltridecan-4-yl) carbamodithioate (CID 87487808) is (2-methyl-4-propyltridecan-4-yl) carbamodithioate.
What is the SMILES notation for (2-methyl-4-propyltridecan-4-yl) carbamodithioate?
The canonical SMILES for (2-methyl-4-propyltridecan-4-yl) carbamodithioate is CCCCCCCCCC(CCC)(CC(C)C)SC(N)=S.
What is the InChIKey of (2-methyl-4-propyltridecan-4-yl) carbamodithioate?
The InChIKey is DEPSAXSXKCRZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37NS2/c1-5-7-8-9-10-11-12-14-18(13-6-2,15-16(3)4)21-17(19)20/h16H,5-15H2,1-4H3,(H2,19,20).
What are the key properties of (2-methyl-4-propyltridecan-4-yl) carbamodithioate?
(2-methyl-4-propyltridecan-4-yl) carbamodithioate has a molecular weight of 331.64 g/mol, XLogP of 6.69, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-propyltridecan-4-yl) carbamodithioate is sourced from PubChem (CID 87487808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).