benzyl 4-(carbamothioylcarbamoyl)-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate

C18H18N4O3S2 — CID 86621865

IUPACbenzyl 4-(carbamothioylcarbamoyl)-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate
SMILESNC(=S)NC(=O)C1CSC(c2ccncc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C18H18N4O3S2/c19-17(26)21-15(23)14-11-27-16(13-6-8-20-9-7-13)22(14)18(24)25-10-12-4-2-1-3-5-12/h1-9,14,16H,10-11H2,(H3,19,21,23,26)
InChIKeyITBFENCKJXLCKE-UHFFFAOYSA-N
MW402.50 g/mol
LogP2.19
Rot. Bonds4

About benzyl 4-(carbamothioylcarbamoyl)-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate

benzyl 4-(carbamothioylcarbamoyl)-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate (PubChem CID 86621865) has the molecular formula C18H18N4O3S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is benzyl 4-(carbamothioylcarbamoyl)-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(carbamothioylcarbamoyl)-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate
PubChem CID86621865
Molecular FormulaC18H18N4O3S2
Molecular Weight402.50 g/mol
Exact Mass402.08
IUPAC Namebenzyl 4-(carbamothioylcarbamoyl)-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate
SMILESNC(=S)NC(=O)C1CSC(c2ccncc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C18H18N4O3S2/c19-17(26)21-15(23)14-11-27-16(13-6-8-20-9-7-13)22(14)18(24)25-10-12-4-2-1-3-5-12/h1-9,14,16H,10-11H2,(H3,19,21,23,26)
InChIKeyITBFENCKJXLCKE-UHFFFAOYSA-N
XLogP2.19
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-(phenylcarbamoyl)-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate
CID 24954293
benzyl 2-pyridin-4-yl-4-(1,3-thiazol-2-ylcarbamoyl)-1,3-thiazolidine-3-carboxylate
CID 24954662
2-[3-[[(4R)-3-phenylmethoxycarbonyl-2-pyridin-4-yl-1,3-thiazolidine-4-carbonyl]amino]phenyl]acetic acid
CID 59766077
benzyl 4-[[4-[2-(benzylamino)-2-oxoethyl]phenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate
CID 68806511
benzyl (4R)-4-[[4-(phenylcarbamoyl)phenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate
CID 24955378
benzyl (4R)-4-[[4-[(phenylcarbamoylamino)methyl]phenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate
CID 59766056
benzyl 4-[[4-(cyclopropylcarbamoyl)phenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate
CID 24954665
benzyl 4-[cyclopropyl(methoxycarbonyl)carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate
CID 68806964
(2R,4R)-3-phenylmethoxycarbonyl-2-pyridin-3-yl-1,3-thiazolidine-4-carboxylic acid
CID 68804126
benzyl 4-[[4-(cyclopropylcarbamoyl)-2-methylphenyl]carbamoyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate
CID 68803951
(2R)-3-phenylmethoxycarbonyl-2-pyridin-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 68804960
(2R)-2-(2-oxo-1H-pyridin-4-yl)-3-phenylmethoxycarbonyl-1,3-thiazolidine-4-carboxylic acid
CID 68804132

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(carbamothioylcarbamoyl)-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate?
The IUPAC name of benzyl 4-(carbamothioylcarbamoyl)-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate (CID 86621865) is benzyl 4-(carbamothioylcarbamoyl)-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for benzyl 4-(carbamothioylcarbamoyl)-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for benzyl 4-(carbamothioylcarbamoyl)-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate is NC(=S)NC(=O)C1CSC(c2ccncc2)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-(carbamothioylcarbamoyl)-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate?
The InChIKey is ITBFENCKJXLCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S2/c19-17(26)21-15(23)14-11-27-16(13-6-8-20-9-7-13)22(14)18(24)25-10-12-4-2-1-3-5-12/h1-9,14,16H,10-11H2,(H3,19,21,23,26).
What are the key properties of benzyl 4-(carbamothioylcarbamoyl)-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate?
benzyl 4-(carbamothioylcarbamoyl)-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate has a molecular weight of 402.50 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(carbamothioylcarbamoyl)-2-pyridin-4-yl-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 86621865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).