1-(3-benzyl-1,3-thiazol-2-ylidene)-3-propan-2-ylthiourea

C14H17N3S2 — CID 9098389

IUPAC1-(3-benzyl-1,3-thiazol-2-ylidene)-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)N=c1sccn1Cc1ccccc1
InChIInChI=1S/C14H17N3S2/c1-11(2)15-13(18)16-14-17(8-9-19-14)10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,15,18)
InChIKeyAUOYODLTPVUHCC-UHFFFAOYSA-N
MW291.45 g/mol
LogP2.78
Rot. Bonds3

About 1-(3-benzyl-1,3-thiazol-2-ylidene)-3-propan-2-ylthiourea

1-(3-benzyl-1,3-thiazol-2-ylidene)-3-propan-2-ylthiourea (PubChem CID 9098389) has the molecular formula C14H17N3S2 and a molecular weight of 291.45 g/mol. Its IUPAC name is 1-(3-benzyl-1,3-thiazol-2-ylidene)-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-(3-benzyl-1,3-thiazol-2-ylidene)-3-propan-2-ylthiourea
PubChem CID9098389
Molecular FormulaC14H17N3S2
Molecular Weight291.45 g/mol
Exact Mass291.09
IUPAC Name1-(3-benzyl-1,3-thiazol-2-ylidene)-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)N=c1sccn1Cc1ccccc1
InChIInChI=1S/C14H17N3S2/c1-11(2)15-13(18)16-14-17(8-9-19-14)10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,15,18)
InChIKeyAUOYODLTPVUHCC-UHFFFAOYSA-N
XLogP2.78
TPSA29.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.45
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-benzyl-1,3-thiazol-2-ylidene)carbamothioylamino]ethyl-dimethylazanium
CID 9098391
4-methyl-N-[3-[[4-[[(1S)-1-phenylethyl]carbamoyl]phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide
CID 93306639
(2R)-N-(3-benzyl-1,3-thiazol-2-ylidene)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 32621990
(2S)-N-(3-benzyl-1,3-thiazol-2-ylidene)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 32621992
N-(3-benzyl-1,3-thiazol-2-ylidene)-1-methylsulfonylpiperidine-4-carboxamide
CID 18209405
N-(3-benzyl-1,3-thiazol-2-ylidene)-3-methyl-1,2-oxazole-5-carboxamide
CID 38272852
(1Z)-1-[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-cyclopropylthiourea
CID 42913202
N-(3-benzyl-1,3-thiazol-2-ylidene)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 18285459
N-(3-benzyl-1,3-thiazol-2-ylidene)-2-phenyl-1,3-thiazole-4-carboxamide
CID 18293281
N-[3-[(4-methylphenyl)methyl]-1,3-thiazol-2-ylidene]-2-(2-oxo-1-pyridinyl)acetamide
CID 24660441
N-(3-benzyl-1,3-thiazol-2-ylidene)-3-methyl-4-oxophthalazine-1-carboxamide
CID 9194190
methyl 4-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]carbamothioylamino]butanoate
CID 9054250

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzyl-1,3-thiazol-2-ylidene)-3-propan-2-ylthiourea?
The IUPAC name of 1-(3-benzyl-1,3-thiazol-2-ylidene)-3-propan-2-ylthiourea (CID 9098389) is 1-(3-benzyl-1,3-thiazol-2-ylidene)-3-propan-2-ylthiourea.
What is the SMILES notation for 1-(3-benzyl-1,3-thiazol-2-ylidene)-3-propan-2-ylthiourea?
The canonical SMILES for 1-(3-benzyl-1,3-thiazol-2-ylidene)-3-propan-2-ylthiourea is CC(C)NC(=S)N=c1sccn1Cc1ccccc1.
What is the InChIKey of 1-(3-benzyl-1,3-thiazol-2-ylidene)-3-propan-2-ylthiourea?
The InChIKey is AUOYODLTPVUHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S2/c1-11(2)15-13(18)16-14-17(8-9-19-14)10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,15,18).
What are the key properties of 1-(3-benzyl-1,3-thiazol-2-ylidene)-3-propan-2-ylthiourea?
1-(3-benzyl-1,3-thiazol-2-ylidene)-3-propan-2-ylthiourea has a molecular weight of 291.45 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzyl-1,3-thiazol-2-ylidene)-3-propan-2-ylthiourea is sourced from PubChem (CID 9098389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).