(4-hexylphenyl) carbamodithioate

C13H19NS2 — CID 174477141

IUPAC(4-hexylphenyl) carbamodithioate
SMILESCCCCCCc1ccc(SC(N)=S)cc1
InChIInChI=1S/C13H19NS2/c1-2-3-4-5-6-11-7-9-12(10-8-11)16-13(14)15/h7-10H,2-6H2,1H3,(H2,14,15)
InChIKeySAEVCMMPOFIRHB-UHFFFAOYSA-N
MW253.44 g/mol
LogP4.15
Rot. Bonds6

About (4-hexylphenyl) carbamodithioate

(4-hexylphenyl) carbamodithioate (PubChem CID 174477141) has the molecular formula C13H19NS2 and a molecular weight of 253.44 g/mol. Its IUPAC name is (4-hexylphenyl) carbamodithioate.

Molecular Properties

Compound Name(4-hexylphenyl) carbamodithioate
PubChem CID174477141
Molecular FormulaC13H19NS2
Molecular Weight253.44 g/mol
Exact Mass253.10
IUPAC Name(4-hexylphenyl) carbamodithioate
SMILESCCCCCCc1ccc(SC(N)=S)cc1
InChIInChI=1S/C13H19NS2/c1-2-3-4-5-6-11-7-9-12(10-8-11)16-13(14)15/h7-10H,2-6H2,1H3,(H2,14,15)
InChIKeySAEVCMMPOFIRHB-UHFFFAOYSA-N
XLogP4.15
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.44
LogP ≤ 54.15
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

S-(4-heptylphenyl) 4-heptylbenzenecarbothioate
CID 86014227
(4-heptylphenyl)sulfanyl-dihydroxy-sulfanylidene-λ5-phosphane
CID 88640500
1-butyl-4-nonylbenzene
CID 59545302
(4-dodecylphenyl) thiohypochlorite
CID 71324332
(4-undecylphenyl) thiohypochlorite
CID 144733543
1-hexyl-4-(4-methylphenyl)sulfanylbenzene
CID 143882001
4-dodecylaniline;nonadecane
CID 155059812
4-hexadecylaniline
CID 571906
1-ethyl-4-octacosylbenzene
CID 175218304
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
1-(4-pentylphenyl)ethanethione
CID 145379251
4-octylbenzamide;hydrochloride
CID 131740255

Frequently Asked Questions

What is the IUPAC name of (4-hexylphenyl) carbamodithioate?
The IUPAC name of (4-hexylphenyl) carbamodithioate (CID 174477141) is (4-hexylphenyl) carbamodithioate.
What is the SMILES notation for (4-hexylphenyl) carbamodithioate?
The canonical SMILES for (4-hexylphenyl) carbamodithioate is CCCCCCc1ccc(SC(N)=S)cc1.
What is the InChIKey of (4-hexylphenyl) carbamodithioate?
The InChIKey is SAEVCMMPOFIRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS2/c1-2-3-4-5-6-11-7-9-12(10-8-11)16-13(14)15/h7-10H,2-6H2,1H3,(H2,14,15).
What are the key properties of (4-hexylphenyl) carbamodithioate?
(4-hexylphenyl) carbamodithioate has a molecular weight of 253.44 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexylphenyl) carbamodithioate is sourced from PubChem (CID 174477141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).