N,N-dibenzylpyridine-3-carbothioamide

C20H18N2S — CID 125491069

IUPACN,N-dibenzylpyridine-3-carbothioamide
SMILESS=C(c1cccnc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C20H18N2S/c23-20(19-12-7-13-21-14-19)22(15-17-8-3-1-4-9-17)16-18-10-5-2-6-11-18/h1-14H,15-16H2
InChIKeyMFNDDPDDPUGORN-UHFFFAOYSA-N
MW318.45 g/mol
LogP4.46
Rot. Bonds5

About N,N-dibenzylpyridine-3-carbothioamide

N,N-dibenzylpyridine-3-carbothioamide (PubChem CID 125491069) has the molecular formula C20H18N2S and a molecular weight of 318.45 g/mol. Its IUPAC name is N,N-dibenzylpyridine-3-carbothioamide.

Molecular Properties

Compound NameN,N-dibenzylpyridine-3-carbothioamide
PubChem CID125491069
Molecular FormulaC20H18N2S
Molecular Weight318.45 g/mol
Exact Mass318.12
IUPAC NameN,N-dibenzylpyridine-3-carbothioamide
SMILESS=C(c1cccnc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C20H18N2S/c23-20(19-12-7-13-21-14-19)22(15-17-8-3-1-4-9-17)16-18-10-5-2-6-11-18/h1-14H,15-16H2
InChIKeyMFNDDPDDPUGORN-UHFFFAOYSA-N
XLogP4.46
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-ethylpyridine-3-carboxamide;hydrochloride
CID 110755487
N-[(4-phenylphenyl)methyl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 42796236
N-benzylpyridine-3-carbohydrazide;hydrochloride
CID 173445045
N-benzyl-N-phenylpyridine-3-carboxamide;hydrochloride
CID 110756627
potassium N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)carbamodithioate
CID 102336342
N'-benzyl-N'-phenylpyridine-3-carbohydrazide
CID 51156325
N-benzyl-N-[(Z)-1-pyridin-3-ylethylideneamino]aniline
CID 6008796
4-(dibenzylamino)-1-pyridin-3-ylbutan-1-one
CID 166171937
1-benzyl-3-cyclooctyl-1-(pyridin-3-ylmethyl)thiourea
CID 17065496
2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-(pyridin-3-ylmethyl)acetamide
CID 5128594
N-benzyl-N-(2-hydroxyethyl)-2-pyridin-3-ylacetamide
CID 62689181
1,1-dibenzylthiourea
CID 3517261

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzylpyridine-3-carbothioamide?
The IUPAC name of N,N-dibenzylpyridine-3-carbothioamide (CID 125491069) is N,N-dibenzylpyridine-3-carbothioamide.
What is the SMILES notation for N,N-dibenzylpyridine-3-carbothioamide?
The canonical SMILES for N,N-dibenzylpyridine-3-carbothioamide is S=C(c1cccnc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of N,N-dibenzylpyridine-3-carbothioamide?
The InChIKey is MFNDDPDDPUGORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2S/c23-20(19-12-7-13-21-14-19)22(15-17-8-3-1-4-9-17)16-18-10-5-2-6-11-18/h1-14H,15-16H2.
What are the key properties of N,N-dibenzylpyridine-3-carbothioamide?
N,N-dibenzylpyridine-3-carbothioamide has a molecular weight of 318.45 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzylpyridine-3-carbothioamide is sourced from PubChem (CID 125491069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).