1-(2,4-dimethyl-5-nitrophenyl)-3-(4-propan-2-ylphenyl)thiourea

C18H21N3O2S — CID 23969053

IUPAC1-(2,4-dimethyl-5-nitrophenyl)-3-(4-propan-2-ylphenyl)thiourea
SMILESCc1cc(C)c([N+](=O)[O-])cc1NC(=S)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C18H21N3O2S/c1-11(2)14-5-7-15(8-6-14)19-18(24)20-16-10-17(21(22)23)13(4)9-12(16)3/h5-11H,1-4H3,(H2,19,20,24)
InChIKeyBHJGZPJJYOIIEQ-UHFFFAOYSA-N
MW343.45 g/mol
LogP5.14
Rot. Bonds4

About 1-(2,4-dimethyl-5-nitrophenyl)-3-(4-propan-2-ylphenyl)thiourea

1-(2,4-dimethyl-5-nitrophenyl)-3-(4-propan-2-ylphenyl)thiourea (PubChem CID 23969053) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 1-(2,4-dimethyl-5-nitrophenyl)-3-(4-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-(2,4-dimethyl-5-nitrophenyl)-3-(4-propan-2-ylphenyl)thiourea
PubChem CID23969053
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name1-(2,4-dimethyl-5-nitrophenyl)-3-(4-propan-2-ylphenyl)thiourea
SMILESCc1cc(C)c([N+](=O)[O-])cc1NC(=S)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C18H21N3O2S/c1-11(2)14-5-7-15(8-6-14)19-18(24)20-16-10-17(21(22)23)13(4)9-12(16)3/h5-11H,1-4H3,(H2,19,20,24)
InChIKeyBHJGZPJJYOIIEQ-UHFFFAOYSA-N
XLogP5.14
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.45
LogP ≤ 55.14
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-[(3-methyl-4-nitrobenzoyl)amino]-3-(4-propan-2-ylphenyl)thiourea
CID 8001046
1-(3-chloro-4-methylphenyl)-3-(4-propan-2-ylphenyl)thiourea
CID 17283512
4-(2,4-dimethyl-5-nitroanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103499176
1-(2,6-dimethylphenyl)-3-(4-propan-2-ylphenyl)thiourea
CID 699953
1-(2,5-dichlorophenyl)-3-(4-propan-2-ylphenyl)thiourea
CID 17263553
N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1337935
1-(2-methyl-5-nitrophenyl)-3-phenylthiourea
CID 686935
3-amino-N-(2,4-dimethyl-5-nitrophenyl)butanamide
CID 113449732
CID 158735382
CID 158735382
1-(4-aminophenyl)-3-(2-nitrophenyl)thiourea
CID 87226985
N-(4-methyl-3-nitrophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 5146580
1-(2,5-dimethoxyphenyl)-3-(4-methyl-3-nitrophenyl)thiourea
CID 971658

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethyl-5-nitrophenyl)-3-(4-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-(2,4-dimethyl-5-nitrophenyl)-3-(4-propan-2-ylphenyl)thiourea (CID 23969053) is 1-(2,4-dimethyl-5-nitrophenyl)-3-(4-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-(2,4-dimethyl-5-nitrophenyl)-3-(4-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-(2,4-dimethyl-5-nitrophenyl)-3-(4-propan-2-ylphenyl)thiourea is Cc1cc(C)c([N+](=O)[O-])cc1NC(=S)Nc1ccc(C(C)C)cc1.
What is the InChIKey of 1-(2,4-dimethyl-5-nitrophenyl)-3-(4-propan-2-ylphenyl)thiourea?
The InChIKey is BHJGZPJJYOIIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-11(2)14-5-7-15(8-6-14)19-18(24)20-16-10-17(21(22)23)13(4)9-12(16)3/h5-11H,1-4H3,(H2,19,20,24).
What are the key properties of 1-(2,4-dimethyl-5-nitrophenyl)-3-(4-propan-2-ylphenyl)thiourea?
1-(2,4-dimethyl-5-nitrophenyl)-3-(4-propan-2-ylphenyl)thiourea has a molecular weight of 343.45 g/mol, XLogP of 5.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethyl-5-nitrophenyl)-3-(4-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 23969053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).