tert-butyl-[[4-[[tert-butyl(dithiocarboxy)amino]methyl]phenyl]methyl]carbamodithioic acid

C18H28N2S4 — CID 102522084

IUPACtert-butyl-[[4-[[tert-butyl(dithiocarboxy)amino]methyl]phenyl]methyl]carbamodithioic acid
SMILESCC(C)(C)N(Cc1ccc(CN(C(=S)S)C(C)(C)C)cc1)C(=S)S
InChIInChI=1S/C18H28N2S4/c1-17(2,3)19(15(21)22)11-13-7-9-14(10-8-13)12-20(16(23)24)18(4,5)6/h7-10H,11-12H2,1-6H3,(H,21,22)(H,23,24)
InChIKeyPGFMVJVTPUNGAI-UHFFFAOYSA-N
MW400.70 g/mol
LogP5.32
Rot. Bonds4

About tert-butyl-[[4-[[tert-butyl(dithiocarboxy)amino]methyl]phenyl]methyl]carbamodithioic acid

tert-butyl-[[4-[[tert-butyl(dithiocarboxy)amino]methyl]phenyl]methyl]carbamodithioic acid (PubChem CID 102522084) has the molecular formula C18H28N2S4 and a molecular weight of 400.70 g/mol. Its IUPAC name is tert-butyl-[[4-[[tert-butyl(dithiocarboxy)amino]methyl]phenyl]methyl]carbamodithioic acid.

Molecular Properties

Compound Nametert-butyl-[[4-[[tert-butyl(dithiocarboxy)amino]methyl]phenyl]methyl]carbamodithioic acid
PubChem CID102522084
Molecular FormulaC18H28N2S4
Molecular Weight400.70 g/mol
Exact Mass400.11
IUPAC Nametert-butyl-[[4-[[tert-butyl(dithiocarboxy)amino]methyl]phenyl]methyl]carbamodithioic acid
SMILESCC(C)(C)N(Cc1ccc(CN(C(=S)S)C(C)(C)C)cc1)C(=S)S
InChIInChI=1S/C18H28N2S4/c1-17(2,3)19(15(21)22)11-13-7-9-14(10-8-13)12-20(16(23)24)18(4,5)6/h7-10H,11-12H2,1-6H3,(H,21,22)(H,23,24)
InChIKeyPGFMVJVTPUNGAI-UHFFFAOYSA-N
XLogP5.32
TPSA6.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.70
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl N-[(4-bromophenyl)methyl]-N-tert-butylcarbamate
CID 142744297
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N-tert-butyl-N-[(4-chlorophenyl)methyl]-2-diazo-3-oxobutanamide
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[4-[[tert-butyl(2-hydroxyethyl)carbamothioyl]sulfanylmethyl]phenyl]methyl N-tert-butyl-N-(2-hydroxyethyl)carbamodithioate
CID 19909997
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CID 39160683
4-[tert-butyl-[(4-methylphenyl)methyl]amino]-4-oxobut-2-enoate
CID 6999226
N-benzyl-N-tert-butyl-2-chloropropanamide
CID 131021272
benzyl-[(4-methoxyphenyl)methyl]carbamodithioic acid
CID 122204874
tert-butyl-[(6-formyl-3-pyridinyl)methyl]carbamic acid
CID 87099044
CID 175899509
CID 175899509
N-tert-butyl-4-methoxy-N-[(4-methylphenyl)methyl]benzamide
CID 35214292
(3-bromophenyl)methyl-tert-butylcarbamic acid
CID 66590853

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[4-[[tert-butyl(dithiocarboxy)amino]methyl]phenyl]methyl]carbamodithioic acid?
The IUPAC name of tert-butyl-[[4-[[tert-butyl(dithiocarboxy)amino]methyl]phenyl]methyl]carbamodithioic acid (CID 102522084) is tert-butyl-[[4-[[tert-butyl(dithiocarboxy)amino]methyl]phenyl]methyl]carbamodithioic acid.
What is the SMILES notation for tert-butyl-[[4-[[tert-butyl(dithiocarboxy)amino]methyl]phenyl]methyl]carbamodithioic acid?
The canonical SMILES for tert-butyl-[[4-[[tert-butyl(dithiocarboxy)amino]methyl]phenyl]methyl]carbamodithioic acid is CC(C)(C)N(Cc1ccc(CN(C(=S)S)C(C)(C)C)cc1)C(=S)S.
What is the InChIKey of tert-butyl-[[4-[[tert-butyl(dithiocarboxy)amino]methyl]phenyl]methyl]carbamodithioic acid?
The InChIKey is PGFMVJVTPUNGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2S4/c1-17(2,3)19(15(21)22)11-13-7-9-14(10-8-13)12-20(16(23)24)18(4,5)6/h7-10H,11-12H2,1-6H3,(H,21,22)(H,23,24).
What are the key properties of tert-butyl-[[4-[[tert-butyl(dithiocarboxy)amino]methyl]phenyl]methyl]carbamodithioic acid?
tert-butyl-[[4-[[tert-butyl(dithiocarboxy)amino]methyl]phenyl]methyl]carbamodithioic acid has a molecular weight of 400.70 g/mol, XLogP of 5.32, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[4-[[tert-butyl(dithiocarboxy)amino]methyl]phenyl]methyl]carbamodithioic acid is sourced from PubChem (CID 102522084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).