butyl 2-(dimethylcarbamoylimino)-5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazole-3-carboxylate

C14H22N4O3S2 — CID 54330955

IUPACbutyl 2-(dimethylcarbamoylimino)-5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazole-3-carboxylate
SMILESC=C(C)CSc1nn(C(=O)OCCCC)c(=NC(=O)N(C)C)s1
InChIInChI=1S/C14H22N4O3S2/c1-6-7-8-21-14(20)18-12(15-11(19)17(4)5)23-13(16-18)22-9-10(2)3/h2,6-9H2,1,3-5H3
InChIKeySYHNGBXGISEMEC-UHFFFAOYSA-N
MW358.49 g/mol
LogP2.98
Rot. Bonds6

About butyl 2-(dimethylcarbamoylimino)-5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazole-3-carboxylate

butyl 2-(dimethylcarbamoylimino)-5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazole-3-carboxylate (PubChem CID 54330955) has the molecular formula C14H22N4O3S2 and a molecular weight of 358.49 g/mol. Its IUPAC name is butyl 2-(dimethylcarbamoylimino)-5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazole-3-carboxylate.

Molecular Properties

Compound Namebutyl 2-(dimethylcarbamoylimino)-5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazole-3-carboxylate
PubChem CID54330955
Molecular FormulaC14H22N4O3S2
Molecular Weight358.49 g/mol
Exact Mass358.11
IUPAC Namebutyl 2-(dimethylcarbamoylimino)-5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazole-3-carboxylate
SMILESC=C(C)CSc1nn(C(=O)OCCCC)c(=NC(=O)N(C)C)s1
InChIInChI=1S/C14H22N4O3S2/c1-6-7-8-21-14(20)18-12(15-11(19)17(4)5)23-13(16-18)22-9-10(2)3/h2,6-9H2,1,3-5H3
InChIKeySYHNGBXGISEMEC-UHFFFAOYSA-N
XLogP2.98
TPSA76.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 5-butylsulfanyl-2-(dimethylcarbamoylimino)-1,3,4-thiadiazole-3-carboxylate
CID 54192353
butyl 2-(dimethylcarbamoylimino)-5-hexylsulfonyl-1,3,4-thiadiazole-3-carboxylate
CID 54506242
butyl aziridine-1-carboxylate
CID 12641
butyl 4-[nitroso(oxido)amino]piperazine-1-carboxylate
CID 11615958
butyl 2-methylprop-2-enoate;methane
CID 159646333
butyl 2-methylprop-2-enoate;λ2-stannane
CID 173448670
butyl 2-methylprop-2-enoate;ethene
CID 158758814
butyl 2-methylprop-2-enoate;2-(dimethylamino)ethyl 2-methylprop-2-enoate
CID 87280234
butyl 4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazine-1-carboxylate
CID 108729541
hexyl thieno[3,2-d]pyrazole-1-carboxylate
CID 154460470
butyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate
CID 175891490
butyl 2-(dimethylamino)acetate;methane
CID 157088664

Frequently Asked Questions

What is the IUPAC name of butyl 2-(dimethylcarbamoylimino)-5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazole-3-carboxylate?
The IUPAC name of butyl 2-(dimethylcarbamoylimino)-5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazole-3-carboxylate (CID 54330955) is butyl 2-(dimethylcarbamoylimino)-5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazole-3-carboxylate.
What is the SMILES notation for butyl 2-(dimethylcarbamoylimino)-5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazole-3-carboxylate?
The canonical SMILES for butyl 2-(dimethylcarbamoylimino)-5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazole-3-carboxylate is C=C(C)CSc1nn(C(=O)OCCCC)c(=NC(=O)N(C)C)s1.
What is the InChIKey of butyl 2-(dimethylcarbamoylimino)-5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazole-3-carboxylate?
The InChIKey is SYHNGBXGISEMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3S2/c1-6-7-8-21-14(20)18-12(15-11(19)17(4)5)23-13(16-18)22-9-10(2)3/h2,6-9H2,1,3-5H3.
What are the key properties of butyl 2-(dimethylcarbamoylimino)-5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazole-3-carboxylate?
butyl 2-(dimethylcarbamoylimino)-5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazole-3-carboxylate has a molecular weight of 358.49 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(dimethylcarbamoylimino)-5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazole-3-carboxylate is sourced from PubChem (CID 54330955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).