2-[[(E)-dimethylaminomethylidenecarbamothioyl]amino]ethylcarbamic acid

C7H14N4O2S — CID 23442723

IUPAC2-[[(E)-dimethylaminomethylidenecarbamothioyl]amino]ethylcarbamic acid
SMILESCN(C)/C=N/C(=S)NCCNC(=O)O
InChIInChI=1S/C7H14N4O2S/c1-11(2)5-10-6(14)8-3-4-9-7(12)13/h5,9H,3-4H2,1-2H3,(H,8,14)(H,12,13)/b10-5+
InChIKeyJRBSPCXNNCFBPN-BJMVGYQFSA-N
MW218.28 g/mol
LogP-0.28
Rot. Bonds4

About 2-[[(E)-dimethylaminomethylidenecarbamothioyl]amino]ethylcarbamic acid

2-[[(E)-dimethylaminomethylidenecarbamothioyl]amino]ethylcarbamic acid (PubChem CID 23442723) has the molecular formula C7H14N4O2S and a molecular weight of 218.28 g/mol. Its IUPAC name is 2-[[(E)-dimethylaminomethylidenecarbamothioyl]amino]ethylcarbamic acid.

Molecular Properties

Compound Name2-[[(E)-dimethylaminomethylidenecarbamothioyl]amino]ethylcarbamic acid
PubChem CID23442723
Molecular FormulaC7H14N4O2S
Molecular Weight218.28 g/mol
Exact Mass218.08
IUPAC Name2-[[(E)-dimethylaminomethylidenecarbamothioyl]amino]ethylcarbamic acid
SMILESCN(C)/C=N/C(=S)NCCNC(=O)O
InChIInChI=1S/C7H14N4O2S/c1-11(2)5-10-6(14)8-3-4-9-7(12)13/h5,9H,3-4H2,1-2H3,(H,8,14)(H,12,13)/b10-5+
InChIKeyJRBSPCXNNCFBPN-BJMVGYQFSA-N
XLogP-0.28
TPSA76.96 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 5-0.28
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 2-[[(E)-dimethylaminomethylidenecarbamothioyl]amino]ethylcarbamic acid?
The IUPAC name of 2-[[(E)-dimethylaminomethylidenecarbamothioyl]amino]ethylcarbamic acid (CID 23442723) is 2-[[(E)-dimethylaminomethylidenecarbamothioyl]amino]ethylcarbamic acid.
What is the SMILES notation for 2-[[(E)-dimethylaminomethylidenecarbamothioyl]amino]ethylcarbamic acid?
The canonical SMILES for 2-[[(E)-dimethylaminomethylidenecarbamothioyl]amino]ethylcarbamic acid is CN(C)/C=N/C(=S)NCCNC(=O)O.
What is the InChIKey of 2-[[(E)-dimethylaminomethylidenecarbamothioyl]amino]ethylcarbamic acid?
The InChIKey is JRBSPCXNNCFBPN-BJMVGYQFSA-N. The full InChI is InChI=1S/C7H14N4O2S/c1-11(2)5-10-6(14)8-3-4-9-7(12)13/h5,9H,3-4H2,1-2H3,(H,8,14)(H,12,13)/b10-5+.
What are the key properties of 2-[[(E)-dimethylaminomethylidenecarbamothioyl]amino]ethylcarbamic acid?
2-[[(E)-dimethylaminomethylidenecarbamothioyl]amino]ethylcarbamic acid has a molecular weight of 218.28 g/mol, XLogP of -0.28, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-dimethylaminomethylidenecarbamothioyl]amino]ethylcarbamic acid is sourced from PubChem (CID 23442723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).