(C-methyl-N-propan-2-ylcarbonimidoyl)-propan-2-ylcarbamodithioic acid

C9H18N2S2 — CID 11643609

IUPAC(C-methyl-N-propan-2-ylcarbonimidoyl)-propan-2-ylcarbamodithioic acid
SMILESC/C(=N\C(C)C)N(C(=S)S)C(C)C
InChIInChI=1S/C9H18N2S2/c1-6(2)10-8(5)11(7(3)4)9(12)13/h6-7H,1-5H3,(H,12,13)/b10-8+
InChIKeySKZODWBTVBVZBS-CSKARUKUSA-N
MW218.39 g/mol
LogP2.74
Rot. Bonds2

About (C-methyl-N-propan-2-ylcarbonimidoyl)-propan-2-ylcarbamodithioic acid

(C-methyl-N-propan-2-ylcarbonimidoyl)-propan-2-ylcarbamodithioic acid (PubChem CID 11643609) has the molecular formula C9H18N2S2 and a molecular weight of 218.39 g/mol. Its IUPAC name is (C-methyl-N-propan-2-ylcarbonimidoyl)-propan-2-ylcarbamodithioic acid.

Molecular Properties

Compound Name(C-methyl-N-propan-2-ylcarbonimidoyl)-propan-2-ylcarbamodithioic acid
PubChem CID11643609
Molecular FormulaC9H18N2S2
Molecular Weight218.39 g/mol
Exact Mass218.09
IUPAC Name(C-methyl-N-propan-2-ylcarbonimidoyl)-propan-2-ylcarbamodithioic acid
SMILESC/C(=N\C(C)C)N(C(=S)S)C(C)C
InChIInChI=1S/C9H18N2S2/c1-6(2)10-8(5)11(7(3)4)9(12)13/h6-7H,1-5H3,(H,12,13)/b10-8+
InChIKeySKZODWBTVBVZBS-CSKARUKUSA-N
XLogP2.74
TPSA15.60 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.39
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (C-methyl-N-propan-2-ylcarbonimidoyl)-propan-2-ylcarbamodithioic acid?
The IUPAC name of (C-methyl-N-propan-2-ylcarbonimidoyl)-propan-2-ylcarbamodithioic acid (CID 11643609) is (C-methyl-N-propan-2-ylcarbonimidoyl)-propan-2-ylcarbamodithioic acid.
What is the SMILES notation for (C-methyl-N-propan-2-ylcarbonimidoyl)-propan-2-ylcarbamodithioic acid?
The canonical SMILES for (C-methyl-N-propan-2-ylcarbonimidoyl)-propan-2-ylcarbamodithioic acid is C/C(=N\C(C)C)N(C(=S)S)C(C)C.
What is the InChIKey of (C-methyl-N-propan-2-ylcarbonimidoyl)-propan-2-ylcarbamodithioic acid?
The InChIKey is SKZODWBTVBVZBS-CSKARUKUSA-N. The full InChI is InChI=1S/C9H18N2S2/c1-6(2)10-8(5)11(7(3)4)9(12)13/h6-7H,1-5H3,(H,12,13)/b10-8+.
What are the key properties of (C-methyl-N-propan-2-ylcarbonimidoyl)-propan-2-ylcarbamodithioic acid?
(C-methyl-N-propan-2-ylcarbonimidoyl)-propan-2-ylcarbamodithioic acid has a molecular weight of 218.39 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (C-methyl-N-propan-2-ylcarbonimidoyl)-propan-2-ylcarbamodithioic acid is sourced from PubChem (CID 11643609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).