N-methyl-5-(propan-2-ylamino)thiadiazole-4-carbothioamide

C7H12N4S2 — CID 1498996

IUPACN-methyl-5-(propan-2-ylamino)thiadiazole-4-carbothioamide
SMILESCNC(=S)c1nnsc1NC(C)C
InChIInChI=1S/C7H12N4S2/c1-4(2)9-7-5(6(12)8-3)10-11-13-7/h4,9H,1-3H3,(H,8,12)
InChIKeyLRCHCJGEBOGUMO-UHFFFAOYSA-N
MW216.34 g/mol
LogP1.25
Rot. Bonds3

About N-methyl-5-(propan-2-ylamino)thiadiazole-4-carbothioamide

N-methyl-5-(propan-2-ylamino)thiadiazole-4-carbothioamide (PubChem CID 1498996) has the molecular formula C7H12N4S2 and a molecular weight of 216.34 g/mol. Its IUPAC name is N-methyl-5-(propan-2-ylamino)thiadiazole-4-carbothioamide.

Molecular Properties

Compound NameN-methyl-5-(propan-2-ylamino)thiadiazole-4-carbothioamide
PubChem CID1498996
Molecular FormulaC7H12N4S2
Molecular Weight216.34 g/mol
Exact Mass216.05
IUPAC NameN-methyl-5-(propan-2-ylamino)thiadiazole-4-carbothioamide
SMILESCNC(=S)c1nnsc1NC(C)C
InChIInChI=1S/C7H12N4S2/c1-4(2)9-7-5(6(12)8-3)10-11-13-7/h4,9H,1-3H3,(H,8,12)
InChIKeyLRCHCJGEBOGUMO-UHFFFAOYSA-N
XLogP1.25
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.34
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-5-(propan-2-ylamino)thiadiazole-4-carbothioamide?
The IUPAC name of N-methyl-5-(propan-2-ylamino)thiadiazole-4-carbothioamide (CID 1498996) is N-methyl-5-(propan-2-ylamino)thiadiazole-4-carbothioamide.
What is the SMILES notation for N-methyl-5-(propan-2-ylamino)thiadiazole-4-carbothioamide?
The canonical SMILES for N-methyl-5-(propan-2-ylamino)thiadiazole-4-carbothioamide is CNC(=S)c1nnsc1NC(C)C.
What is the InChIKey of N-methyl-5-(propan-2-ylamino)thiadiazole-4-carbothioamide?
The InChIKey is LRCHCJGEBOGUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4S2/c1-4(2)9-7-5(6(12)8-3)10-11-13-7/h4,9H,1-3H3,(H,8,12).
What are the key properties of N-methyl-5-(propan-2-ylamino)thiadiazole-4-carbothioamide?
N-methyl-5-(propan-2-ylamino)thiadiazole-4-carbothioamide has a molecular weight of 216.34 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-(propan-2-ylamino)thiadiazole-4-carbothioamide is sourced from PubChem (CID 1498996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).