S-[5-[(4-methoxyphenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl] butanethioate

C14H16N4O2S3 — CID 3033724

IUPACS-[5-[(4-methoxyphenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl] butanethioate
SMILESCCCC(=O)Sc1nnc(NC(=S)Nc2ccc(OC)cc2)s1
InChIInChI=1S/C14H16N4O2S3/c1-3-4-11(19)22-14-18-17-13(23-14)16-12(21)15-9-5-7-10(20-2)8-6-9/h5-8H,3-4H2,1-2H3,(H2,15,16,17,21)
InChIKeySRFPDIAGVIBZQQ-UHFFFAOYSA-N
MW368.51 g/mol
LogP3.77
Rot. Bonds6

About S-[5-[(4-methoxyphenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl] butanethioate

S-[5-[(4-methoxyphenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl] butanethioate (PubChem CID 3033724) has the molecular formula C14H16N4O2S3 and a molecular weight of 368.51 g/mol. Its IUPAC name is S-[5-[(4-methoxyphenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl] butanethioate.

Molecular Properties

Compound NameS-[5-[(4-methoxyphenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl] butanethioate
PubChem CID3033724
Molecular FormulaC14H16N4O2S3
Molecular Weight368.51 g/mol
Exact Mass368.04
IUPAC NameS-[5-[(4-methoxyphenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl] butanethioate
SMILESCCCC(=O)Sc1nnc(NC(=S)Nc2ccc(OC)cc2)s1
InChIInChI=1S/C14H16N4O2S3/c1-3-4-11(19)22-14-18-17-13(23-14)16-12(21)15-9-5-7-10(20-2)8-6-9/h5-8H,3-4H2,1-2H3,(H2,15,16,17,21)
InChIKeySRFPDIAGVIBZQQ-UHFFFAOYSA-N
XLogP3.77
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-[[5-[(4-methoxyphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate
CID 7587113
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 897625
1-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea
CID 7587123
1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)urea
CID 3238317
ethyl 2-[(4-methoxyphenyl)carbamothioylamino]-1,3-thiazole-4-carboxylate
CID 155815410
(2S)-N-(4-methoxyphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8993441
N-[5-[(4-methoxyphenyl)disulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 71681556
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide
CID 735257
1-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylthiourea
CID 155927238
N-butyl-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2617357
N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenyl)acetamide
CID 3524636
4-ethoxy-N-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3643793

Frequently Asked Questions

What is the IUPAC name of S-[5-[(4-methoxyphenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl] butanethioate?
The IUPAC name of S-[5-[(4-methoxyphenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl] butanethioate (CID 3033724) is S-[5-[(4-methoxyphenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl] butanethioate.
What is the SMILES notation for S-[5-[(4-methoxyphenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl] butanethioate?
The canonical SMILES for S-[5-[(4-methoxyphenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl] butanethioate is CCCC(=O)Sc1nnc(NC(=S)Nc2ccc(OC)cc2)s1.
What is the InChIKey of S-[5-[(4-methoxyphenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl] butanethioate?
The InChIKey is SRFPDIAGVIBZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S3/c1-3-4-11(19)22-14-18-17-13(23-14)16-12(21)15-9-5-7-10(20-2)8-6-9/h5-8H,3-4H2,1-2H3,(H2,15,16,17,21).
What are the key properties of S-[5-[(4-methoxyphenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl] butanethioate?
S-[5-[(4-methoxyphenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl] butanethioate has a molecular weight of 368.51 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-[(4-methoxyphenyl)carbamothioylamino]-1,3,4-thiadiazol-2-yl] butanethioate is sourced from PubChem (CID 3033724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).