(1Z)-1-(1-benzyl-2-pyridinylidene)-3-prop-2-enylthiourea

C16H17N3S — CID 5368602

IUPAC(1Z)-1-(1-benzyl-2-pyridinylidene)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)/N=c1/ccccn1Cc1ccccc1
InChIInChI=1S/C16H17N3S/c1-2-11-17-16(20)18-15-10-6-7-12-19(15)13-14-8-4-3-5-9-14/h2-10,12H,1,11,13H2,(H,17,20)/b18-15-
InChIKeyQGSQGVMDJJAAJC-SDXDJHTJSA-N
MW283.40 g/mol
LogP2.50
Rot. Bonds4

About (1Z)-1-(1-benzyl-2-pyridinylidene)-3-prop-2-enylthiourea

(1Z)-1-(1-benzyl-2-pyridinylidene)-3-prop-2-enylthiourea (PubChem CID 5368602) has the molecular formula C16H17N3S and a molecular weight of 283.40 g/mol. Its IUPAC name is (1Z)-1-(1-benzyl-2-pyridinylidene)-3-prop-2-enylthiourea.

Molecular Properties

Compound Name(1Z)-1-(1-benzyl-2-pyridinylidene)-3-prop-2-enylthiourea
PubChem CID5368602
Molecular FormulaC16H17N3S
Molecular Weight283.40 g/mol
Exact Mass283.11
IUPAC Name(1Z)-1-(1-benzyl-2-pyridinylidene)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)/N=c1/ccccn1Cc1ccccc1
InChIInChI=1S/C16H17N3S/c1-2-11-17-16(20)18-15-10-6-7-12-19(15)13-14-8-4-3-5-9-14/h2-10,12H,1,11,13H2,(H,17,20)/b18-15-
InChIKeyQGSQGVMDJJAAJC-SDXDJHTJSA-N
XLogP2.50
TPSA29.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Benzyl-5-methyl-4-(octylamino)-1,2-dihydropyrimidin-2-one
CID 154040010
1-Benzyl-5-methyl-4-(3-methylbutylamino)pyrimidin-2-one
CID 155557231
2-Benzyliminopiperidine
CID 3238144
1-(N-benzyl-C-phenylcarbonimidoyl)-3-methylthiourea
CID 13701963
6-phenyl-4-(1-piperidyl)-2-thioxo-1H-pyrimidine-5-carbonitrile
CID 45028811
2-phenyl-4,5-dihydro-1H-imidazole-1-carbothioamide
CID 977897
1-Benzylpyridin-2-imine
CID 4961624
n,n'-Dibenzylacetamidine
CID 12212032
1-Benzyl-2-(cyanoimino)pyridine
CID 15650344
1-[(2E)-1-Benzylpyridin-2-ylidene]-3-(prop-2-EN-1-YL)thiourea
CID 1831361
2-phenyl-2-(trifluoromethyl)-3H-pyrido[1,2-a][1,3,5]triazine-4-thione
CID 3404374
4-Amino-6-[5-[(4-fluorophenyl)methylamino]pentylimino]-1,3-dimethyl-2-sulfanylidenepyrimidine-5-carbonitrile
CID 18933366

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-(1-benzyl-2-pyridinylidene)-3-prop-2-enylthiourea?
The IUPAC name of (1Z)-1-(1-benzyl-2-pyridinylidene)-3-prop-2-enylthiourea (CID 5368602) is (1Z)-1-(1-benzyl-2-pyridinylidene)-3-prop-2-enylthiourea.
What is the SMILES notation for (1Z)-1-(1-benzyl-2-pyridinylidene)-3-prop-2-enylthiourea?
The canonical SMILES for (1Z)-1-(1-benzyl-2-pyridinylidene)-3-prop-2-enylthiourea is C=CCNC(=S)/N=c1/ccccn1Cc1ccccc1.
What is the InChIKey of (1Z)-1-(1-benzyl-2-pyridinylidene)-3-prop-2-enylthiourea?
The InChIKey is QGSQGVMDJJAAJC-SDXDJHTJSA-N. The full InChI is InChI=1S/C16H17N3S/c1-2-11-17-16(20)18-15-10-6-7-12-19(15)13-14-8-4-3-5-9-14/h2-10,12H,1,11,13H2,(H,17,20)/b18-15-.
What are the key properties of (1Z)-1-(1-benzyl-2-pyridinylidene)-3-prop-2-enylthiourea?
(1Z)-1-(1-benzyl-2-pyridinylidene)-3-prop-2-enylthiourea has a molecular weight of 283.40 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-(1-benzyl-2-pyridinylidene)-3-prop-2-enylthiourea is sourced from PubChem (CID 5368602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).