S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N,N-bis(prop-2-enyl)carbamothioate

C10H13N3OS2 — CID 59269222

IUPACS-[(5-methyl-1,2,4-thiadiazol-3-yl)] N,N-bis(prop-2-enyl)carbamothioate
SMILESC=CCN(CC=C)C(=O)Sc1nsc(C)n1
InChIInChI=1S/C10H13N3OS2/c1-4-6-13(7-5-2)10(14)15-9-11-8(3)16-12-9/h4-5H,1-2,6-7H2,3H3
InChIKeyKKXDQARDQBAQBI-UHFFFAOYSA-N
MW255.37 g/mol
LogP2.73
Rot. Bonds5

About S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N,N-bis(prop-2-enyl)carbamothioate

S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N,N-bis(prop-2-enyl)carbamothioate (PubChem CID 59269222) has the molecular formula C10H13N3OS2 and a molecular weight of 255.37 g/mol. Its IUPAC name is S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N,N-bis(prop-2-enyl)carbamothioate.

Molecular Properties

Compound NameS-[(5-methyl-1,2,4-thiadiazol-3-yl)] N,N-bis(prop-2-enyl)carbamothioate
PubChem CID59269222
Molecular FormulaC10H13N3OS2
Molecular Weight255.37 g/mol
Exact Mass255.05
IUPAC NameS-[(5-methyl-1,2,4-thiadiazol-3-yl)] N,N-bis(prop-2-enyl)carbamothioate
SMILESC=CCN(CC=C)C(=O)Sc1nsc(C)n1
InChIInChI=1S/C10H13N3OS2/c1-4-6-13(7-5-2)10(14)15-9-11-8(3)16-12-9/h4-5H,1-2,6-7H2,3H3
InChIKeyKKXDQARDQBAQBI-UHFFFAOYSA-N
XLogP2.73
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.37
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N,N-bis(prop-2-enyl)carbamothioate?
The IUPAC name of S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N,N-bis(prop-2-enyl)carbamothioate (CID 59269222) is S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N,N-bis(prop-2-enyl)carbamothioate.
What is the SMILES notation for S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N,N-bis(prop-2-enyl)carbamothioate?
The canonical SMILES for S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N,N-bis(prop-2-enyl)carbamothioate is C=CCN(CC=C)C(=O)Sc1nsc(C)n1.
What is the InChIKey of S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N,N-bis(prop-2-enyl)carbamothioate?
The InChIKey is KKXDQARDQBAQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3OS2/c1-4-6-13(7-5-2)10(14)15-9-11-8(3)16-12-9/h4-5H,1-2,6-7H2,3H3.
What are the key properties of S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N,N-bis(prop-2-enyl)carbamothioate?
S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N,N-bis(prop-2-enyl)carbamothioate has a molecular weight of 255.37 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(5-methyl-1,2,4-thiadiazol-3-yl)] N,N-bis(prop-2-enyl)carbamothioate is sourced from PubChem (CID 59269222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).