1-(4-butan-2-ylphenyl)-3-(5-nitro-2-pyridinyl)thiourea

C16H18N4O2S — CID 19686396

IUPAC1-(4-butan-2-ylphenyl)-3-(5-nitro-2-pyridinyl)thiourea
SMILESCCC(C)c1ccc(NC(=S)Nc2ccc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C16H18N4O2S/c1-3-11(2)12-4-6-13(7-5-12)18-16(23)19-15-9-8-14(10-17-15)20(21)22/h4-11H,3H2,1-2H3,(H2,17,18,19,23)
InChIKeyXKRLSVAMOAWGNS-UHFFFAOYSA-N
MW330.41 g/mol
LogP4.31
Rot. Bonds5

About 1-(4-butan-2-ylphenyl)-3-(5-nitro-2-pyridinyl)thiourea

1-(4-butan-2-ylphenyl)-3-(5-nitro-2-pyridinyl)thiourea (PubChem CID 19686396) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is 1-(4-butan-2-ylphenyl)-3-(5-nitro-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-(4-butan-2-ylphenyl)-3-(5-nitro-2-pyridinyl)thiourea
PubChem CID19686396
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name1-(4-butan-2-ylphenyl)-3-(5-nitro-2-pyridinyl)thiourea
SMILESCCC(C)c1ccc(NC(=S)Nc2ccc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C16H18N4O2S/c1-3-11(2)12-4-6-13(7-5-12)18-16(23)19-15-9-8-14(10-17-15)20(21)22/h4-11H,3H2,1-2H3,(H2,17,18,19,23)
InChIKeyXKRLSVAMOAWGNS-UHFFFAOYSA-N
XLogP4.31
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]ethyl]-3-(4-nitrophenyl)thiourea
CID 7470196
1-(3,4-dimethoxyphenyl)-3-(5-nitro-2-pyridinyl)thiourea
CID 19686409
5-nitro-N-pentan-3-ylpyridin-2-amine
CID 43079595
(E)-N-[4-[(2R)-butan-2-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 40584642
1-[(1R)-1-(4-ethoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea
CID 7470266
methyl (2S)-2-[4-[(5-nitro-2-pyridinyl)amino]phenyl]propanoate
CID 125466945
N-[4-[(2R)-butan-2-yl]phenyl]-4-nitrobenzenesulfonamide
CID 796582
(2S)-2-[(5-nitro-2-pyridinyl)amino]butan-1-ol
CID 28852088
1-(4-butan-2-ylphenyl)-3-tert-butylthiourea
CID 19651891
1-(5-methyl-2-pyridinyl)-3-(3-nitrophenyl)thiourea
CID 19686076
1-acetamido-3-(4-butan-2-ylphenyl)thiourea
CID 17372241
1-[(2R)-1-hydroxybutan-2-yl]-3-(4-nitrophenyl)thiourea
CID 8624708

Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-ylphenyl)-3-(5-nitro-2-pyridinyl)thiourea?
The IUPAC name of 1-(4-butan-2-ylphenyl)-3-(5-nitro-2-pyridinyl)thiourea (CID 19686396) is 1-(4-butan-2-ylphenyl)-3-(5-nitro-2-pyridinyl)thiourea.
What is the SMILES notation for 1-(4-butan-2-ylphenyl)-3-(5-nitro-2-pyridinyl)thiourea?
The canonical SMILES for 1-(4-butan-2-ylphenyl)-3-(5-nitro-2-pyridinyl)thiourea is CCC(C)c1ccc(NC(=S)Nc2ccc([N+](=O)[O-])cn2)cc1.
What is the InChIKey of 1-(4-butan-2-ylphenyl)-3-(5-nitro-2-pyridinyl)thiourea?
The InChIKey is XKRLSVAMOAWGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-3-11(2)12-4-6-13(7-5-12)18-16(23)19-15-9-8-14(10-17-15)20(21)22/h4-11H,3H2,1-2H3,(H2,17,18,19,23).
What are the key properties of 1-(4-butan-2-ylphenyl)-3-(5-nitro-2-pyridinyl)thiourea?
1-(4-butan-2-ylphenyl)-3-(5-nitro-2-pyridinyl)thiourea has a molecular weight of 330.41 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylphenyl)-3-(5-nitro-2-pyridinyl)thiourea is sourced from PubChem (CID 19686396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).