2-[(propan-2-ylideneamino)carbamothioylamino]acetamide

C6H12N4OS — CID 131020243

IUPAC2-[(propan-2-ylideneamino)carbamothioylamino]acetamide
SMILESCC(C)=NNC(=S)NCC(N)=O
InChIInChI=1S/C6H12N4OS/c1-4(2)9-10-6(12)8-3-5(7)11/h3H2,1-2H3,(H2,7,11)(H2,8,10,12)
InChIKeyOHZGYEQYBLOMLH-UHFFFAOYSA-N
MW188.26 g/mol
LogP-0.67
Rot. Bonds3

About 2-[(propan-2-ylideneamino)carbamothioylamino]acetamide

2-[(propan-2-ylideneamino)carbamothioylamino]acetamide (PubChem CID 131020243) has the molecular formula C6H12N4OS and a molecular weight of 188.26 g/mol. Its IUPAC name is 2-[(propan-2-ylideneamino)carbamothioylamino]acetamide.

Molecular Properties

Compound Name2-[(propan-2-ylideneamino)carbamothioylamino]acetamide
PubChem CID131020243
Molecular FormulaC6H12N4OS
Molecular Weight188.26 g/mol
Exact Mass188.07
IUPAC Name2-[(propan-2-ylideneamino)carbamothioylamino]acetamide
SMILESCC(C)=NNC(=S)NCC(N)=O
InChIInChI=1S/C6H12N4OS/c1-4(2)9-10-6(12)8-3-5(7)11/h3H2,1-2H3,(H2,7,11)(H2,8,10,12)
InChIKeyOHZGYEQYBLOMLH-UHFFFAOYSA-N
XLogP-0.67
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.26
LogP ≤ 5-0.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(propan-2-ylideneamino)carbamothioylamino]acetamide?
The IUPAC name of 2-[(propan-2-ylideneamino)carbamothioylamino]acetamide (CID 131020243) is 2-[(propan-2-ylideneamino)carbamothioylamino]acetamide.
What is the SMILES notation for 2-[(propan-2-ylideneamino)carbamothioylamino]acetamide?
The canonical SMILES for 2-[(propan-2-ylideneamino)carbamothioylamino]acetamide is CC(C)=NNC(=S)NCC(N)=O.
What is the InChIKey of 2-[(propan-2-ylideneamino)carbamothioylamino]acetamide?
The InChIKey is OHZGYEQYBLOMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4OS/c1-4(2)9-10-6(12)8-3-5(7)11/h3H2,1-2H3,(H2,7,11)(H2,8,10,12).
What are the key properties of 2-[(propan-2-ylideneamino)carbamothioylamino]acetamide?
2-[(propan-2-ylideneamino)carbamothioylamino]acetamide has a molecular weight of 188.26 g/mol, XLogP of -0.67, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(propan-2-ylideneamino)carbamothioylamino]acetamide is sourced from PubChem (CID 131020243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).