1-[2,6-di(propan-2-yl)phenyl]-3-(4-nitrophenyl)thiourea

C19H23N3O2S — CID 2954978

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-(4-nitrophenyl)thiourea
SMILESCC(C)c1cccc(C(C)C)c1NC(=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H23N3O2S/c1-12(2)16-6-5-7-17(13(3)4)18(16)21-19(25)20-14-8-10-15(11-9-14)22(23)24/h5-13H,1-4H3,(H2,20,21,25)
InChIKeyNRUUNHFDMIHLLN-UHFFFAOYSA-N
MW357.48 g/mol
LogP5.65
Rot. Bonds5

About 1-[2,6-di(propan-2-yl)phenyl]-3-(4-nitrophenyl)thiourea

1-[2,6-di(propan-2-yl)phenyl]-3-(4-nitrophenyl)thiourea (PubChem CID 2954978) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-(4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-(4-nitrophenyl)thiourea
PubChem CID2954978
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-(4-nitrophenyl)thiourea
SMILESCC(C)c1cccc(C(C)C)c1NC(=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H23N3O2S/c1-12(2)16-6-5-7-17(13(3)4)18(16)21-19(25)20-14-8-10-15(11-9-14)22(23)24/h5-13H,1-4H3,(H2,20,21,25)
InChIKeyNRUUNHFDMIHLLN-UHFFFAOYSA-N
XLogP5.65
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.48
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methyl-3-(4-nitrophenyl)thiourea
CID 2957676
1-(4-nitrophenyl)-3-(1H-pyrrol-3-yl)thiourea
CID 141161787
N-[(4-nitrophenyl)carbamothioyl]-2-(2-propan-2-ylphenoxy)acetamide
CID 19188289
N-[2,6-di(propan-2-yl)phenyl]acetamide;N-[4-nitro-2,6-di(propan-2-yl)phenyl]acetamide
CID 158896077
1-(2-methylsulfanylphenyl)-3-(4-nitrophenyl)thiourea
CID 2956868
1-(4-methoxyphenyl)-3-(4-nitrophenyl)thiourea
CID 13237599
1-(3,4-dichlorophenyl)-3-[2,6-di(propan-2-yl)phenyl]thiourea
CID 19687858
1-(3,5-dichlorophenyl)-3-[2,6-di(propan-2-yl)phenyl]thiourea
CID 19687859
2-[4-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]phenyl]sulfanyl-5-nitrobenzamide
CID 42629090
2,2-dimethyl-N-[(4-nitrophenyl)carbamothioyl]propanamide
CID 2983548
1-[(2R)-1-hydroxybutan-2-yl]-3-(4-nitrophenyl)thiourea
CID 8624708
4-[(4-nitrophenyl)carbamothioylamino]benzamide
CID 2956829

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-(4-nitrophenyl)thiourea?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-(4-nitrophenyl)thiourea (CID 2954978) is 1-[2,6-di(propan-2-yl)phenyl]-3-(4-nitrophenyl)thiourea.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-(4-nitrophenyl)thiourea?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-(4-nitrophenyl)thiourea is CC(C)c1cccc(C(C)C)c1NC(=S)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-(4-nitrophenyl)thiourea?
The InChIKey is NRUUNHFDMIHLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-12(2)16-6-5-7-17(13(3)4)18(16)21-19(25)20-14-8-10-15(11-9-14)22(23)24/h5-13H,1-4H3,(H2,20,21,25).
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-(4-nitrophenyl)thiourea?
1-[2,6-di(propan-2-yl)phenyl]-3-(4-nitrophenyl)thiourea has a molecular weight of 357.48 g/mol, XLogP of 5.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-3-(4-nitrophenyl)thiourea is sourced from PubChem (CID 2954978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).