(2-pyrrolidin-1-yl-4,5-dihydro-1,3-thiazol-5-yl)methyl carbamimidothioate

C9H16N4S2 — CID 4179404

IUPAC(2-pyrrolidin-1-yl-4,5-dihydro-1,3-thiazol-5-yl)methyl carbamimidothioate
SMILES[H]/N=C(\N)SCC1CN=C(N2CCCC2)S1
InChIInChI=1S/C9H16N4S2/c10-8(11)14-6-7-5-12-9(15-7)13-3-1-2-4-13/h7H,1-6H2,(H3,10,11)
InChIKeySQWIQKXKQHCUOP-UHFFFAOYSA-N
MW244.39 g/mol
LogP1.18
Rot. Bonds2

About (2-pyrrolidin-1-yl-4,5-dihydro-1,3-thiazol-5-yl)methyl carbamimidothioate

(2-pyrrolidin-1-yl-4,5-dihydro-1,3-thiazol-5-yl)methyl carbamimidothioate (PubChem CID 4179404) has the molecular formula C9H16N4S2 and a molecular weight of 244.39 g/mol. Its IUPAC name is (2-pyrrolidin-1-yl-4,5-dihydro-1,3-thiazol-5-yl)methyl carbamimidothioate.

Molecular Properties

Compound Name(2-pyrrolidin-1-yl-4,5-dihydro-1,3-thiazol-5-yl)methyl carbamimidothioate
PubChem CID4179404
Molecular FormulaC9H16N4S2
Molecular Weight244.39 g/mol
Exact Mass244.08
IUPAC Name(2-pyrrolidin-1-yl-4,5-dihydro-1,3-thiazol-5-yl)methyl carbamimidothioate
SMILES[H]/N=C(\N)SCC1CN=C(N2CCCC2)S1
InChIInChI=1S/C9H16N4S2/c10-8(11)14-6-7-5-12-9(15-7)13-3-1-2-4-13/h7H,1-6H2,(H3,10,11)
InChIKeySQWIQKXKQHCUOP-UHFFFAOYSA-N
XLogP1.18
TPSA65.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.39
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-pyrrolidin-1-yl-4,5-dihydro-1,3-thiazol-5-yl)methyl carbamimidothioate?
The IUPAC name of (2-pyrrolidin-1-yl-4,5-dihydro-1,3-thiazol-5-yl)methyl carbamimidothioate (CID 4179404) is (2-pyrrolidin-1-yl-4,5-dihydro-1,3-thiazol-5-yl)methyl carbamimidothioate.
What is the SMILES notation for (2-pyrrolidin-1-yl-4,5-dihydro-1,3-thiazol-5-yl)methyl carbamimidothioate?
The canonical SMILES for (2-pyrrolidin-1-yl-4,5-dihydro-1,3-thiazol-5-yl)methyl carbamimidothioate is [H]/N=C(\N)SCC1CN=C(N2CCCC2)S1.
What is the InChIKey of (2-pyrrolidin-1-yl-4,5-dihydro-1,3-thiazol-5-yl)methyl carbamimidothioate?
The InChIKey is SQWIQKXKQHCUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4S2/c10-8(11)14-6-7-5-12-9(15-7)13-3-1-2-4-13/h7H,1-6H2,(H3,10,11).
What are the key properties of (2-pyrrolidin-1-yl-4,5-dihydro-1,3-thiazol-5-yl)methyl carbamimidothioate?
(2-pyrrolidin-1-yl-4,5-dihydro-1,3-thiazol-5-yl)methyl carbamimidothioate has a molecular weight of 244.39 g/mol, XLogP of 1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pyrrolidin-1-yl-4,5-dihydro-1,3-thiazol-5-yl)methyl carbamimidothioate is sourced from PubChem (CID 4179404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).