1-[2,6-di(propan-2-yl)phenyl]-3-[4-[(5-nitro-2-pyridinyl)sulfanyl]phenyl]urea

C24H26N4O3S — CID 42628964

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-[4-[(5-nitro-2-pyridinyl)sulfanyl]phenyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)Nc1ccc(Sc2ccc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C24H26N4O3S/c1-15(2)20-6-5-7-21(16(3)4)23(20)27-24(29)26-17-8-11-19(12-9-17)32-22-13-10-18(14-25-22)28(30)31/h5-16H,1-4H3,(H2,26,27,29)
InChIKeyAOVYZAKCBVKUKU-UHFFFAOYSA-N
MW450.56 g/mol
LogP7.03
Rot. Bonds7

About 1-[2,6-di(propan-2-yl)phenyl]-3-[4-[(5-nitro-2-pyridinyl)sulfanyl]phenyl]urea

1-[2,6-di(propan-2-yl)phenyl]-3-[4-[(5-nitro-2-pyridinyl)sulfanyl]phenyl]urea (PubChem CID 42628964) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-[4-[(5-nitro-2-pyridinyl)sulfanyl]phenyl]urea.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-[4-[(5-nitro-2-pyridinyl)sulfanyl]phenyl]urea
PubChem CID42628964
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-[4-[(5-nitro-2-pyridinyl)sulfanyl]phenyl]urea
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)Nc1ccc(Sc2ccc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C24H26N4O3S/c1-15(2)20-6-5-7-21(16(3)4)23(20)27-24(29)26-17-8-11-19(12-9-17)32-22-13-10-18(14-25-22)28(30)31/h5-16H,1-4H3,(H2,26,27,29)
InChIKeyAOVYZAKCBVKUKU-UHFFFAOYSA-N
XLogP7.03
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.56
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[4-[(5-nitro-2-pyridinyl)sulfanyl]phenyl]urea?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-[4-[(5-nitro-2-pyridinyl)sulfanyl]phenyl]urea (CID 42628964) is 1-[2,6-di(propan-2-yl)phenyl]-3-[4-[(5-nitro-2-pyridinyl)sulfanyl]phenyl]urea.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-[4-[(5-nitro-2-pyridinyl)sulfanyl]phenyl]urea?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-[4-[(5-nitro-2-pyridinyl)sulfanyl]phenyl]urea is CC(C)c1cccc(C(C)C)c1NC(=O)Nc1ccc(Sc2ccc([N+](=O)[O-])cn2)cc1.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-[4-[(5-nitro-2-pyridinyl)sulfanyl]phenyl]urea?
The InChIKey is AOVYZAKCBVKUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-15(2)20-6-5-7-21(16(3)4)23(20)27-24(29)26-17-8-11-19(12-9-17)32-22-13-10-18(14-25-22)28(30)31/h5-16H,1-4H3,(H2,26,27,29).
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-[4-[(5-nitro-2-pyridinyl)sulfanyl]phenyl]urea?
1-[2,6-di(propan-2-yl)phenyl]-3-[4-[(5-nitro-2-pyridinyl)sulfanyl]phenyl]urea has a molecular weight of 450.56 g/mol, XLogP of 7.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-3-[4-[(5-nitro-2-pyridinyl)sulfanyl]phenyl]urea is sourced from PubChem (CID 42628964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).