benzyl N-[[(Z)-(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]carbamothioyl]carbamate

C15H16N4O3S2 — CID 139643243

IUPACbenzyl N-[[(Z)-(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]carbamothioyl]carbamate
SMILESC=CCN1C(=O)CS/C1=N\NC(=S)NC(=O)OCc1ccccc1
InChIInChI=1S/C15H16N4O3S2/c1-2-8-19-12(20)10-24-14(19)18-17-13(23)16-15(21)22-9-11-6-4-3-5-7-11/h2-7H,1,8-10H2,(H2,16,17,21,23)/b18-14-
InChIKeyQFLHKMSPUXOTQS-JXAWBTAJSA-N
MW364.45 g/mol
LogP1.82
Rot. Bonds5

About benzyl N-[[(Z)-(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]carbamothioyl]carbamate

benzyl N-[[(Z)-(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]carbamothioyl]carbamate (PubChem CID 139643243) has the molecular formula C15H16N4O3S2 and a molecular weight of 364.45 g/mol. Its IUPAC name is benzyl N-[[(Z)-(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]carbamothioyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[(Z)-(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]carbamothioyl]carbamate
PubChem CID139643243
Molecular FormulaC15H16N4O3S2
Molecular Weight364.45 g/mol
Exact Mass364.07
IUPAC Namebenzyl N-[[(Z)-(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]carbamothioyl]carbamate
SMILESC=CCN1C(=O)CS/C1=N\NC(=S)NC(=O)OCc1ccccc1
InChIInChI=1S/C15H16N4O3S2/c1-2-8-19-12(20)10-24-14(19)18-17-13(23)16-15(21)22-9-11-6-4-3-5-7-11/h2-7H,1,8-10H2,(H2,16,17,21,23)/b18-14-
InChIKeyQFLHKMSPUXOTQS-JXAWBTAJSA-N
XLogP1.82
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

benzyl N-carbamothioylcarbamate
CID 23366039
N-[4-[(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]phenyl]acetamide
CID 2131730
2-(phenylmethoxycarbonylamino)prop-2-enoic acid
CID 4674477
3-(3-oxo-1,4-benzothiazin-4-yl)-N-phenylmethoxypropanamide
CID 9227596
benzyl but-3-enoate
CID 11019385
benzyl N-[(2S)-2-ethenylcyclohexyl]carbamate
CID 144785907
methyl (2Z)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hepta-2,6-dienoate
CID 58818860
benzyl N-(2-methylprop-2-enoyl)carbamate
CID 11321946
benzyl N-[(E)-4-oxopent-2-en-3-yl]carbamate
CID 58214768
benzyl N-[(Z)-1-amino-1-oxobut-2-en-2-yl]carbamate
CID 15663847
benzyl (2R,4R,5S)-5-ethenyl-4-formyl-1-prop-2-enylpyrrolidine-2-carboxylate
CID 11208782
benzyl N-(3-aminopropanoyl)carbamate
CID 54479844

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(Z)-(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]carbamothioyl]carbamate?
The IUPAC name of benzyl N-[[(Z)-(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]carbamothioyl]carbamate (CID 139643243) is benzyl N-[[(Z)-(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]carbamothioyl]carbamate.
What is the SMILES notation for benzyl N-[[(Z)-(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]carbamothioyl]carbamate?
The canonical SMILES for benzyl N-[[(Z)-(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]carbamothioyl]carbamate is C=CCN1C(=O)CS/C1=N\NC(=S)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[[(Z)-(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]carbamothioyl]carbamate?
The InChIKey is QFLHKMSPUXOTQS-JXAWBTAJSA-N. The full InChI is InChI=1S/C15H16N4O3S2/c1-2-8-19-12(20)10-24-14(19)18-17-13(23)16-15(21)22-9-11-6-4-3-5-7-11/h2-7H,1,8-10H2,(H2,16,17,21,23)/b18-14-.
What are the key properties of benzyl N-[[(Z)-(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]carbamothioyl]carbamate?
benzyl N-[[(Z)-(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]carbamothioyl]carbamate has a molecular weight of 364.45 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[(Z)-(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]carbamothioyl]carbamate is sourced from PubChem (CID 139643243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).