4-(dimethylaminomethylidenecarbamothioylamino)butylcarbamic acid

C9H18N4O2S — CID 74053182

IUPAC4-(dimethylaminomethylidenecarbamothioylamino)butylcarbamic acid
SMILESCN(C)C=NC(=S)NCCCCNC(=O)O
InChIInChI=1S/C9H18N4O2S/c1-13(2)7-12-8(16)10-5-3-4-6-11-9(14)15/h7,11H,3-6H2,1-2H3,(H,10,16)(H,14,15)
InChIKeyWHASDJBRKCIFJL-UHFFFAOYSA-N
MW246.34 g/mol
LogP0.50
Rot. Bonds6

About 4-(dimethylaminomethylidenecarbamothioylamino)butylcarbamic acid

4-(dimethylaminomethylidenecarbamothioylamino)butylcarbamic acid (PubChem CID 74053182) has the molecular formula C9H18N4O2S and a molecular weight of 246.34 g/mol. Its IUPAC name is 4-(dimethylaminomethylidenecarbamothioylamino)butylcarbamic acid.

Molecular Properties

Compound Name4-(dimethylaminomethylidenecarbamothioylamino)butylcarbamic acid
PubChem CID74053182
Molecular FormulaC9H18N4O2S
Molecular Weight246.34 g/mol
Exact Mass246.12
IUPAC Name4-(dimethylaminomethylidenecarbamothioylamino)butylcarbamic acid
SMILESCN(C)C=NC(=S)NCCCCNC(=O)O
InChIInChI=1S/C9H18N4O2S/c1-13(2)7-12-8(16)10-5-3-4-6-11-9(14)15/h7,11H,3-6H2,1-2H3,(H,10,16)(H,14,15)
InChIKeyWHASDJBRKCIFJL-UHFFFAOYSA-N
XLogP0.50
TPSA76.96 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylaminomethylidenecarbamothioylamino)butylcarbamic acid?
The IUPAC name of 4-(dimethylaminomethylidenecarbamothioylamino)butylcarbamic acid (CID 74053182) is 4-(dimethylaminomethylidenecarbamothioylamino)butylcarbamic acid.
What is the SMILES notation for 4-(dimethylaminomethylidenecarbamothioylamino)butylcarbamic acid?
The canonical SMILES for 4-(dimethylaminomethylidenecarbamothioylamino)butylcarbamic acid is CN(C)C=NC(=S)NCCCCNC(=O)O.
What is the InChIKey of 4-(dimethylaminomethylidenecarbamothioylamino)butylcarbamic acid?
The InChIKey is WHASDJBRKCIFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O2S/c1-13(2)7-12-8(16)10-5-3-4-6-11-9(14)15/h7,11H,3-6H2,1-2H3,(H,10,16)(H,14,15).
What are the key properties of 4-(dimethylaminomethylidenecarbamothioylamino)butylcarbamic acid?
4-(dimethylaminomethylidenecarbamothioylamino)butylcarbamic acid has a molecular weight of 246.34 g/mol, XLogP of 0.50, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylaminomethylidenecarbamothioylamino)butylcarbamic acid is sourced from PubChem (CID 74053182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).