1-(3-chloro-2-propan-2-ylsulfanylphenyl)-3-(3-nitrophenyl)urea

C16H16ClN3O3S — CID 2823272

IUPAC1-(3-chloro-2-propan-2-ylsulfanylphenyl)-3-(3-nitrophenyl)urea
SMILESCC(C)Sc1c(Cl)cccc1NC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H16ClN3O3S/c1-10(2)24-15-13(17)7-4-8-14(15)19-16(21)18-11-5-3-6-12(9-11)20(22)23/h3-10H,1-2H3,(H2,18,19,21)
InChIKeyNMSIJVQYQWFAQP-UHFFFAOYSA-N
MW365.84 g/mol
LogP5.39
Rot. Bonds5

About 1-(3-chloro-2-propan-2-ylsulfanylphenyl)-3-(3-nitrophenyl)urea

1-(3-chloro-2-propan-2-ylsulfanylphenyl)-3-(3-nitrophenyl)urea (PubChem CID 2823272) has the molecular formula C16H16ClN3O3S and a molecular weight of 365.84 g/mol. Its IUPAC name is 1-(3-chloro-2-propan-2-ylsulfanylphenyl)-3-(3-nitrophenyl)urea.

Molecular Properties

Compound Name1-(3-chloro-2-propan-2-ylsulfanylphenyl)-3-(3-nitrophenyl)urea
PubChem CID2823272
Molecular FormulaC16H16ClN3O3S
Molecular Weight365.84 g/mol
Exact Mass365.06
IUPAC Name1-(3-chloro-2-propan-2-ylsulfanylphenyl)-3-(3-nitrophenyl)urea
SMILESCC(C)Sc1c(Cl)cccc1NC(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H16ClN3O3S/c1-10(2)24-15-13(17)7-4-8-14(15)19-16(21)18-11-5-3-6-12(9-11)20(22)23/h3-10H,1-2H3,(H2,18,19,21)
InChIKeyNMSIJVQYQWFAQP-UHFFFAOYSA-N
XLogP5.39
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.84
LogP ≤ 55.39
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'}

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Related Compounds

2-(2,3-dichlorophenoxy)-N-(3-nitrophenyl)propanamide
CID 42990450
(2S)-2-(2-chlorophenoxy)-N-(3-nitrophenyl)propanamide
CID 2631902
2-[(3-chloro-2-pyridinyl)sulfanyl]-N-(3-nitrophenyl)propanamide
CID 51319427
1-(3-hydroxyphenyl)-3-(3-nitrophenyl)urea
CID 28540569
1-[(1R)-1-(3-chlorophenyl)ethyl]-3-(3-nitrophenyl)urea
CID 27869054
1-(2-benzylphenyl)-3-(3-nitrophenyl)urea
CID 17267452
2-(3,4-dichlorophenoxy)-N-(3-nitrophenyl)propanamide
CID 13052549
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
1-methoxy-3-(3-nitrophenyl)urea
CID 41474055
2-(3-chloro-4-methylanilino)-N-(3-nitrophenyl)propanamide
CID 46799452
ethyl 2-[(3-nitrophenyl)carbamoylamino]benzoate
CID 127563201
N'-(3-nitrophenyl)-N-(4-propan-2-ylphenyl)oxamide
CID 45001038

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-propan-2-ylsulfanylphenyl)-3-(3-nitrophenyl)urea?
The IUPAC name of 1-(3-chloro-2-propan-2-ylsulfanylphenyl)-3-(3-nitrophenyl)urea (CID 2823272) is 1-(3-chloro-2-propan-2-ylsulfanylphenyl)-3-(3-nitrophenyl)urea.
What is the SMILES notation for 1-(3-chloro-2-propan-2-ylsulfanylphenyl)-3-(3-nitrophenyl)urea?
The canonical SMILES for 1-(3-chloro-2-propan-2-ylsulfanylphenyl)-3-(3-nitrophenyl)urea is CC(C)Sc1c(Cl)cccc1NC(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-chloro-2-propan-2-ylsulfanylphenyl)-3-(3-nitrophenyl)urea?
The InChIKey is NMSIJVQYQWFAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O3S/c1-10(2)24-15-13(17)7-4-8-14(15)19-16(21)18-11-5-3-6-12(9-11)20(22)23/h3-10H,1-2H3,(H2,18,19,21).
What are the key properties of 1-(3-chloro-2-propan-2-ylsulfanylphenyl)-3-(3-nitrophenyl)urea?
1-(3-chloro-2-propan-2-ylsulfanylphenyl)-3-(3-nitrophenyl)urea has a molecular weight of 365.84 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-propan-2-ylsulfanylphenyl)-3-(3-nitrophenyl)urea is sourced from PubChem (CID 2823272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).