[di(cyclobutyl)amino] N-propan-2-ylcarbamodithioate

C12H22N2S2 — CID 54033596

IUPAC[di(cyclobutyl)amino] N-propan-2-ylcarbamodithioate
SMILESCC(C)NC(=S)SN(C1CCC1)C1CCC1
InChIInChI=1S/C12H22N2S2/c1-9(2)13-12(15)16-14(10-5-3-6-10)11-7-4-8-11/h9-11H,3-8H2,1-2H3,(H,13,15)
InChIKeyLHIPGNVJIUAYCI-UHFFFAOYSA-N
MW258.46 g/mol
LogP3.32
Rot. Bonds4

About [di(cyclobutyl)amino] N-propan-2-ylcarbamodithioate

[di(cyclobutyl)amino] N-propan-2-ylcarbamodithioate (PubChem CID 54033596) has the molecular formula C12H22N2S2 and a molecular weight of 258.46 g/mol. Its IUPAC name is [di(cyclobutyl)amino] N-propan-2-ylcarbamodithioate.

Molecular Properties

Compound Name[di(cyclobutyl)amino] N-propan-2-ylcarbamodithioate
PubChem CID54033596
Molecular FormulaC12H22N2S2
Molecular Weight258.46 g/mol
Exact Mass258.12
IUPAC Name[di(cyclobutyl)amino] N-propan-2-ylcarbamodithioate
SMILESCC(C)NC(=S)SN(C1CCC1)C1CCC1
InChIInChI=1S/C12H22N2S2/c1-9(2)13-12(15)16-14(10-5-3-6-10)11-7-4-8-11/h9-11H,3-8H2,1-2H3,(H,13,15)
InChIKeyLHIPGNVJIUAYCI-UHFFFAOYSA-N
XLogP3.32
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.46
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N'-di(propan-2-yl)ethanedithioamide
CID 3032814
N-propan-2-yl-7-azabicyclo[2.2.1]heptane-7-carbothioamide
CID 127000328
1-cyclohexyl-1-piperidin-4-yl-3-propan-2-ylurea
CID 67344292
1-(4,4-dimethylcyclohexyl)-1-methyl-3-propan-2-ylurea
CID 115686583
[cyclohexyl(2-methylpropyl)carbamothioyl]sulfanyl N-cyclohexyl-N-(2-methylpropyl)carbamodithioate
CID 56985570
1-(4-methylcycloheptyl)-3-propan-2-ylthiourea
CID 102794706
cis-(1S,2R)-2-methyl-N-propan-2-ylcyclopentane-1-carboxamide
CID 143706762
1-(2-aminoethyl)-1-cyclobutyl-3-propan-2-ylurea
CID 102874287
3,4-dimethyl-N-propan-2-ylpiperidine-1-carbothioamide
CID 115871819
2,3-dimethyl-N-propan-2-ylpiperidine-1-carbothioamide
CID 115646992
ethane;(1R)-2-methyl-N-propan-2-ylcyclopentane-1-carboxamide
CID 143679818
1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-propan-2-ylthiourea
CID 115662352

Frequently Asked Questions

What is the IUPAC name of [di(cyclobutyl)amino] N-propan-2-ylcarbamodithioate?
The IUPAC name of [di(cyclobutyl)amino] N-propan-2-ylcarbamodithioate (CID 54033596) is [di(cyclobutyl)amino] N-propan-2-ylcarbamodithioate.
What is the SMILES notation for [di(cyclobutyl)amino] N-propan-2-ylcarbamodithioate?
The canonical SMILES for [di(cyclobutyl)amino] N-propan-2-ylcarbamodithioate is CC(C)NC(=S)SN(C1CCC1)C1CCC1.
What is the InChIKey of [di(cyclobutyl)amino] N-propan-2-ylcarbamodithioate?
The InChIKey is LHIPGNVJIUAYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2S2/c1-9(2)13-12(15)16-14(10-5-3-6-10)11-7-4-8-11/h9-11H,3-8H2,1-2H3,(H,13,15).
What are the key properties of [di(cyclobutyl)amino] N-propan-2-ylcarbamodithioate?
[di(cyclobutyl)amino] N-propan-2-ylcarbamodithioate has a molecular weight of 258.46 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [di(cyclobutyl)amino] N-propan-2-ylcarbamodithioate is sourced from PubChem (CID 54033596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).