N-(1,3-dimethylpyrazol-4-yl)thiomorpholine-4-carbothioamide

C10H16N4S2 — CID 4776378

IUPACN-(1,3-dimethylpyrazol-4-yl)thiomorpholine-4-carbothioamide
SMILESCc1nn(C)cc1NC(=S)N1CCSCC1
InChIInChI=1S/C10H16N4S2/c1-8-9(7-13(2)12-8)11-10(15)14-3-5-16-6-4-14/h7H,3-6H2,1-2H3,(H,11,15)
InChIKeyVNCHSCQFSKVAEO-UHFFFAOYSA-N
MW256.40 g/mol
LogP1.47
Rot. Bonds1

About N-(1,3-dimethylpyrazol-4-yl)thiomorpholine-4-carbothioamide

N-(1,3-dimethylpyrazol-4-yl)thiomorpholine-4-carbothioamide (PubChem CID 4776378) has the molecular formula C10H16N4S2 and a molecular weight of 256.40 g/mol. Its IUPAC name is N-(1,3-dimethylpyrazol-4-yl)thiomorpholine-4-carbothioamide.

Molecular Properties

Compound NameN-(1,3-dimethylpyrazol-4-yl)thiomorpholine-4-carbothioamide
PubChem CID4776378
Molecular FormulaC10H16N4S2
Molecular Weight256.40 g/mol
Exact Mass256.08
IUPAC NameN-(1,3-dimethylpyrazol-4-yl)thiomorpholine-4-carbothioamide
SMILESCc1nn(C)cc1NC(=S)N1CCSCC1
InChIInChI=1S/C10H16N4S2/c1-8-9(7-13(2)12-8)11-10(15)14-3-5-16-6-4-14/h7H,3-6H2,1-2H3,(H,11,15)
InChIKeyVNCHSCQFSKVAEO-UHFFFAOYSA-N
XLogP1.47
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.40
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(1,3-dimethylpyrazol-4-yl)thiomorpholine-4-carbothioamide?
The IUPAC name of N-(1,3-dimethylpyrazol-4-yl)thiomorpholine-4-carbothioamide (CID 4776378) is N-(1,3-dimethylpyrazol-4-yl)thiomorpholine-4-carbothioamide.
What is the SMILES notation for N-(1,3-dimethylpyrazol-4-yl)thiomorpholine-4-carbothioamide?
The canonical SMILES for N-(1,3-dimethylpyrazol-4-yl)thiomorpholine-4-carbothioamide is Cc1nn(C)cc1NC(=S)N1CCSCC1.
What is the InChIKey of N-(1,3-dimethylpyrazol-4-yl)thiomorpholine-4-carbothioamide?
The InChIKey is VNCHSCQFSKVAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4S2/c1-8-9(7-13(2)12-8)11-10(15)14-3-5-16-6-4-14/h7H,3-6H2,1-2H3,(H,11,15).
What are the key properties of N-(1,3-dimethylpyrazol-4-yl)thiomorpholine-4-carbothioamide?
N-(1,3-dimethylpyrazol-4-yl)thiomorpholine-4-carbothioamide has a molecular weight of 256.40 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dimethylpyrazol-4-yl)thiomorpholine-4-carbothioamide is sourced from PubChem (CID 4776378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).