(2-hexylphenyl) N-[[(2-hexylphenyl)sulfanylcarbothioylamino]-phenylmethyl]carbamodithioate

C33H42N2S4 — CID 140862881

IUPAC(2-hexylphenyl) N-[[(2-hexylphenyl)sulfanylcarbothioylamino]-phenylmethyl]carbamodithioate
SMILESCCCCCCc1ccccc1SC(=S)NC(NC(=S)Sc1ccccc1CCCCCC)c1ccccc1
InChIInChI=1S/C33H42N2S4/c1-3-5-7-10-18-26-20-14-16-24-29(26)38-32(36)34-31(28-22-12-9-13-23-28)35-33(37)39-30-25-17-15-21-27(30)19-11-8-6-4-2/h9,12-17,20-25,31H,3-8,10-11,18-19H2,1-2H3,(H,34,36)(H,35,37)
InChIKeyRKJZRDCXNSCFSL-UHFFFAOYSA-N
MW594.98 g/mol
LogP10.26
Rot. Bonds15

About (2-hexylphenyl) N-[[(2-hexylphenyl)sulfanylcarbothioylamino]-phenylmethyl]carbamodithioate

(2-hexylphenyl) N-[[(2-hexylphenyl)sulfanylcarbothioylamino]-phenylmethyl]carbamodithioate (PubChem CID 140862881) has the molecular formula C33H42N2S4 and a molecular weight of 594.98 g/mol. Its IUPAC name is (2-hexylphenyl) N-[[(2-hexylphenyl)sulfanylcarbothioylamino]-phenylmethyl]carbamodithioate.

Molecular Properties

Compound Name(2-hexylphenyl) N-[[(2-hexylphenyl)sulfanylcarbothioylamino]-phenylmethyl]carbamodithioate
PubChem CID140862881
Molecular FormulaC33H42N2S4
Molecular Weight594.98 g/mol
Exact Mass594.22
IUPAC Name(2-hexylphenyl) N-[[(2-hexylphenyl)sulfanylcarbothioylamino]-phenylmethyl]carbamodithioate
SMILESCCCCCCc1ccccc1SC(=S)NC(NC(=S)Sc1ccccc1CCCCCC)c1ccccc1
InChIInChI=1S/C33H42N2S4/c1-3-5-7-10-18-26-20-14-16-24-29(26)38-32(36)34-31(28-22-12-9-13-23-28)35-33(37)39-30-25-17-15-21-27(30)19-11-8-6-4-2/h9,12-17,20-25,31H,3-8,10-11,18-19H2,1-2H3,(H,34,36)(H,35,37)
InChIKeyRKJZRDCXNSCFSL-UHFFFAOYSA-N
XLogP10.26
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.98
LogP ≤ 510.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2-methylphenyl) N-[[(2-methylphenyl)sulfanylcarbothioylamino]-phenylmethyl]carbamodithioate
CID 140862897
(2-ethylphenyl) N-hexylcarbamodithioate
CID 141442506
methanol;2-oxo-2-(2-pentylphenyl)sulfanylacetic acid
CID 174984210
nickel;1-octyl-2-(2-octylphenyl)sulfanylbenzene
CID 87071455
(2-butylphenyl) carbamodithioate;molybdenum
CID 159051812
1-octyl-2-phenylsulfanylbenzene
CID 174593627
1-dodecyl-2-hexylbenzene
CID 19371073
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1,2-di(undecyl)benzene
CID 3019479
1-nonyl-2-pentylbenzene
CID 54050070
carbonic acid;1,2-dihexylbenzene
CID 174444225

Frequently Asked Questions

What is the IUPAC name of (2-hexylphenyl) N-[[(2-hexylphenyl)sulfanylcarbothioylamino]-phenylmethyl]carbamodithioate?
The IUPAC name of (2-hexylphenyl) N-[[(2-hexylphenyl)sulfanylcarbothioylamino]-phenylmethyl]carbamodithioate (CID 140862881) is (2-hexylphenyl) N-[[(2-hexylphenyl)sulfanylcarbothioylamino]-phenylmethyl]carbamodithioate.
What is the SMILES notation for (2-hexylphenyl) N-[[(2-hexylphenyl)sulfanylcarbothioylamino]-phenylmethyl]carbamodithioate?
The canonical SMILES for (2-hexylphenyl) N-[[(2-hexylphenyl)sulfanylcarbothioylamino]-phenylmethyl]carbamodithioate is CCCCCCc1ccccc1SC(=S)NC(NC(=S)Sc1ccccc1CCCCCC)c1ccccc1.
What is the InChIKey of (2-hexylphenyl) N-[[(2-hexylphenyl)sulfanylcarbothioylamino]-phenylmethyl]carbamodithioate?
The InChIKey is RKJZRDCXNSCFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2S4/c1-3-5-7-10-18-26-20-14-16-24-29(26)38-32(36)34-31(28-22-12-9-13-23-28)35-33(37)39-30-25-17-15-21-27(30)19-11-8-6-4-2/h9,12-17,20-25,31H,3-8,10-11,18-19H2,1-2H3,(H,34,36)(H,35,37).
What are the key properties of (2-hexylphenyl) N-[[(2-hexylphenyl)sulfanylcarbothioylamino]-phenylmethyl]carbamodithioate?
(2-hexylphenyl) N-[[(2-hexylphenyl)sulfanylcarbothioylamino]-phenylmethyl]carbamodithioate has a molecular weight of 594.98 g/mol, XLogP of 10.26, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hexylphenyl) N-[[(2-hexylphenyl)sulfanylcarbothioylamino]-phenylmethyl]carbamodithioate is sourced from PubChem (CID 140862881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).