methyl N-(4-pentylbenzoyl)-N'-pyridin-3-ylcarbamimidothioate

C19H23N3OS — CID 135416801

IUPACmethyl N-(4-pentylbenzoyl)-N'-pyridin-3-ylcarbamimidothioate
SMILESCCCCCc1ccc(C(=O)N/C(=N/c2cccnc2)SC)cc1
InChIInChI=1S/C19H23N3OS/c1-3-4-5-7-15-9-11-16(12-10-15)18(23)22-19(24-2)21-17-8-6-13-20-14-17/h6,8-14H,3-5,7H2,1-2H3,(H,21,22,23)
InChIKeyNIJYKLRPTMFXFD-UHFFFAOYSA-N
MW341.48 g/mol
LogP4.59
Rot. Bonds6

About methyl N-(4-pentylbenzoyl)-N'-pyridin-3-ylcarbamimidothioate

methyl N-(4-pentylbenzoyl)-N'-pyridin-3-ylcarbamimidothioate (PubChem CID 135416801) has the molecular formula C19H23N3OS and a molecular weight of 341.48 g/mol. Its IUPAC name is methyl N-(4-pentylbenzoyl)-N'-pyridin-3-ylcarbamimidothioate.

Molecular Properties

Compound Namemethyl N-(4-pentylbenzoyl)-N'-pyridin-3-ylcarbamimidothioate
PubChem CID135416801
Molecular FormulaC19H23N3OS
Molecular Weight341.48 g/mol
Exact Mass341.16
IUPAC Namemethyl N-(4-pentylbenzoyl)-N'-pyridin-3-ylcarbamimidothioate
SMILESCCCCCc1ccc(C(=O)N/C(=N/c2cccnc2)SC)cc1
InChIInChI=1S/C19H23N3OS/c1-3-4-5-7-15-9-11-16(12-10-15)18(23)22-19(24-2)21-17-8-6-13-20-14-17/h6,8-14H,3-5,7H2,1-2H3,(H,21,22,23)
InChIKeyNIJYKLRPTMFXFD-UHFFFAOYSA-N
XLogP4.59
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-pentylbenzoyl bromide
CID 87349955
methyl N-cyano-N'-(4-hexylphenyl)carbamimidothioate
CID 169360475
N-(4-ethylphenyl)-4-pentylbenzamide
CID 142206594
1-[(4-chlorophenyl)methyl]-3-(4-heptylphenyl)-1-(pyridin-3-ylmethyl)urea
CID 2726719
methyl N-benzoyl-N'-(4-ethoxyphenyl)carbamimidothioate
CID 135408938
2-[(4-butylbenzoyl)amino]prop-2-enoic acid
CID 167119369
methyl-[(4-pentylbenzoyl)amino]-phenylazanium chloride
CID 18531773
2-methyl-2-[(4-pentylbenzoyl)amino]propanoic acid
CID 167119423
1-(4-butylphenyl)-3-(pyridine-4-carbonylamino)urea
CID 86577325
methyl N'-(4-methyl-5-pentylcyclopenten-1-yl)-N-(pyrazine-2-carbonyl)carbamimidothioate
CID 143481566
N'-dodecanoyl-4-heptylbenzohydrazide
CID 3103832
[(4-pentylbenzoyl)amino]thiourea
CID 2743438

Frequently Asked Questions

What is the IUPAC name of methyl N-(4-pentylbenzoyl)-N'-pyridin-3-ylcarbamimidothioate?
The IUPAC name of methyl N-(4-pentylbenzoyl)-N'-pyridin-3-ylcarbamimidothioate (CID 135416801) is methyl N-(4-pentylbenzoyl)-N'-pyridin-3-ylcarbamimidothioate.
What is the SMILES notation for methyl N-(4-pentylbenzoyl)-N'-pyridin-3-ylcarbamimidothioate?
The canonical SMILES for methyl N-(4-pentylbenzoyl)-N'-pyridin-3-ylcarbamimidothioate is CCCCCc1ccc(C(=O)N/C(=N/c2cccnc2)SC)cc1.
What is the InChIKey of methyl N-(4-pentylbenzoyl)-N'-pyridin-3-ylcarbamimidothioate?
The InChIKey is NIJYKLRPTMFXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3OS/c1-3-4-5-7-15-9-11-16(12-10-15)18(23)22-19(24-2)21-17-8-6-13-20-14-17/h6,8-14H,3-5,7H2,1-2H3,(H,21,22,23).
What are the key properties of methyl N-(4-pentylbenzoyl)-N'-pyridin-3-ylcarbamimidothioate?
methyl N-(4-pentylbenzoyl)-N'-pyridin-3-ylcarbamimidothioate has a molecular weight of 341.48 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(4-pentylbenzoyl)-N'-pyridin-3-ylcarbamimidothioate is sourced from PubChem (CID 135416801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).