1-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)thiourea

C16H17N3O2S2 — CID 8682932

IUPAC1-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)thiourea
SMILESCSc1ccc(CN(C)C(=S)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H17N3O2S2/c1-18(11-12-3-9-15(23-2)10-4-12)16(22)17-13-5-7-14(8-6-13)19(20)21/h3-10H,11H2,1-2H3,(H,17,22)
InChIKeyIYIDPZPLYMHLPR-UHFFFAOYSA-N
MW347.47 g/mol
LogP4.15
Rot. Bonds5

About 1-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)thiourea

1-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)thiourea (PubChem CID 8682932) has the molecular formula C16H17N3O2S2 and a molecular weight of 347.47 g/mol. Its IUPAC name is 1-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)thiourea
PubChem CID8682932
Molecular FormulaC16H17N3O2S2
Molecular Weight347.47 g/mol
Exact Mass347.08
IUPAC Name1-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)thiourea
SMILESCSc1ccc(CN(C)C(=S)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H17N3O2S2/c1-18(11-12-3-9-15(23-2)10-4-12)16(22)17-13-5-7-14(8-6-13)19(20)21/h3-10H,11H2,1-2H3,(H,17,22)
InChIKeyIYIDPZPLYMHLPR-UHFFFAOYSA-N
XLogP4.15
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 54.15
H-Bond Donors ≤ 51
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-ethyl-1-methyl-3-(4-nitrophenyl)thiourea
CID 174381000
2-(4-methylsulfanylphenyl)-N-(4-nitrophenyl)acetamide
CID 18586808
3-(3,4-dimethylphenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea
CID 8682917
1-methyl-3-(4-nitrophenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8681187
(E)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 26619338
3-ethyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea
CID 8787170
3-(2-fluorophenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea
CID 8787196
3-cyclopropyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea
CID 8787224
3-(4-ethylphenyl)-1-methyl-1-[(4-methylphenyl)methyl]thiourea
CID 8681314
1-[(4-chlorophenyl)methyl]-1-methyl-3-(4-methylphenyl)thiourea
CID 8682387
2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(3-nitrophenyl)propanamide
CID 4880577
1-[(3-fluorophenyl)methyl]-1-methyl-3-(4-nitrophenyl)urea
CID 86976512

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)thiourea?
The IUPAC name of 1-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)thiourea (CID 8682932) is 1-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)thiourea.
What is the SMILES notation for 1-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)thiourea?
The canonical SMILES for 1-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)thiourea is CSc1ccc(CN(C)C(=S)Nc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)thiourea?
The InChIKey is IYIDPZPLYMHLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S2/c1-18(11-12-3-9-15(23-2)10-4-12)16(22)17-13-5-7-14(8-6-13)19(20)21/h3-10H,11H2,1-2H3,(H,17,22).
What are the key properties of 1-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)thiourea?
1-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)thiourea has a molecular weight of 347.47 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)thiourea is sourced from PubChem (CID 8682932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).