3-[(2-pentylsulfanylpyridine-3-carbonyl)amino]-1,1-diphenylurea

C24H26N4O2S — CID 4984328

IUPAC3-[(2-pentylsulfanylpyridine-3-carbonyl)amino]-1,1-diphenylurea
SMILESCCCCCSc1ncccc1C(=O)NNC(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H26N4O2S/c1-2-3-10-18-31-23-21(16-11-17-25-23)22(29)26-27-24(30)28(19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-9,11-17H,2-3,10,18H2,1H3,(H,26,29)(H,27,30)
InChIKeyMOMLLKKADFGHKW-UHFFFAOYSA-N
MW434.56 g/mol
LogP5.56
Rot. Bonds8

About 3-[(2-pentylsulfanylpyridine-3-carbonyl)amino]-1,1-diphenylurea

3-[(2-pentylsulfanylpyridine-3-carbonyl)amino]-1,1-diphenylurea (PubChem CID 4984328) has the molecular formula C24H26N4O2S and a molecular weight of 434.56 g/mol. Its IUPAC name is 3-[(2-pentylsulfanylpyridine-3-carbonyl)amino]-1,1-diphenylurea.

Molecular Properties

Compound Name3-[(2-pentylsulfanylpyridine-3-carbonyl)amino]-1,1-diphenylurea
PubChem CID4984328
Molecular FormulaC24H26N4O2S
Molecular Weight434.56 g/mol
Exact Mass434.18
IUPAC Name3-[(2-pentylsulfanylpyridine-3-carbonyl)amino]-1,1-diphenylurea
SMILESCCCCCSc1ncccc1C(=O)NNC(=O)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H26N4O2S/c1-2-3-10-18-31-23-21(16-11-17-25-23)22(29)26-27-24(30)28(19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-9,11-17H,2-3,10,18H2,1H3,(H,26,29)(H,27,30)
InChIKeyMOMLLKKADFGHKW-UHFFFAOYSA-N
XLogP5.56
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.56
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-pentylsulfanyl-N-phenylpyridine-3-carboxamide
CID 15015989
1-(4-chloro-2,5-dimethoxyphenyl)-3-[(2-pentylsulfanylpyridine-3-carbonyl)amino]thiourea
CID 3691406
N-hexyl-2-phenylsulfanylpyridine-3-carboxamide
CID 32647200
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-propylsulfanylpyridine-3-carboxamide
CID 44760748
N-[4-[[3-[(phenylcarbamoylamino)carbamoyl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]acetamide
CID 59152531
3-pentylsulfanylpyridazine-4-carboxylic acid
CID 107757902
N-(4-tert-butylcyclohexyl)-2-propylsulfanylpyridine-3-carboxamide
CID 44760772
N-ethyl-2-methylsulfanylpyridine-3-carboxamide
CID 18712295
N-[4-(diethylamino)phenyl]-2-phenylsulfanylpyridine-3-carboxamide
CID 2558813
3-nitro-2-octylsulfanylpyridine
CID 174979790
N'-(2-cyclopentylsulfanylpyridine-3-carbonyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 55882839
2-methylsulfanyl-N'-(2-pyrrol-1-ylbenzoyl)pyridine-3-carbohydrazide
CID 7996121

Frequently Asked Questions

What is the IUPAC name of 3-[(2-pentylsulfanylpyridine-3-carbonyl)amino]-1,1-diphenylurea?
The IUPAC name of 3-[(2-pentylsulfanylpyridine-3-carbonyl)amino]-1,1-diphenylurea (CID 4984328) is 3-[(2-pentylsulfanylpyridine-3-carbonyl)amino]-1,1-diphenylurea.
What is the SMILES notation for 3-[(2-pentylsulfanylpyridine-3-carbonyl)amino]-1,1-diphenylurea?
The canonical SMILES for 3-[(2-pentylsulfanylpyridine-3-carbonyl)amino]-1,1-diphenylurea is CCCCCSc1ncccc1C(=O)NNC(=O)N(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[(2-pentylsulfanylpyridine-3-carbonyl)amino]-1,1-diphenylurea?
The InChIKey is MOMLLKKADFGHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2S/c1-2-3-10-18-31-23-21(16-11-17-25-23)22(29)26-27-24(30)28(19-12-6-4-7-13-19)20-14-8-5-9-15-20/h4-9,11-17H,2-3,10,18H2,1H3,(H,26,29)(H,27,30).
What are the key properties of 3-[(2-pentylsulfanylpyridine-3-carbonyl)amino]-1,1-diphenylurea?
3-[(2-pentylsulfanylpyridine-3-carbonyl)amino]-1,1-diphenylurea has a molecular weight of 434.56 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-pentylsulfanylpyridine-3-carbonyl)amino]-1,1-diphenylurea is sourced from PubChem (CID 4984328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).