3-methyl-1-[5-(4-nitrophenyl)-4,5-dihydro-1,3-thiazol-2-yl]-1-phenylthiourea

C17H16N4O2S2 — CID 4844534

IUPAC3-methyl-1-[5-(4-nitrophenyl)-4,5-dihydro-1,3-thiazol-2-yl]-1-phenylthiourea
SMILESCNC(=S)N(C1=NCC(c2ccc([N+](=O)[O-])cc2)S1)c1ccccc1
InChIInChI=1S/C17H16N4O2S2/c1-18-16(24)20(13-5-3-2-4-6-13)17-19-11-15(25-17)12-7-9-14(10-8-12)21(22)23/h2-10,15H,11H2,1H3,(H,18,24)
InChIKeyXRBFZUAQWBIEEZ-UHFFFAOYSA-N
MW372.48 g/mol
LogP3.75
Rot. Bonds3

About 3-methyl-1-[5-(4-nitrophenyl)-4,5-dihydro-1,3-thiazol-2-yl]-1-phenylthiourea

3-methyl-1-[5-(4-nitrophenyl)-4,5-dihydro-1,3-thiazol-2-yl]-1-phenylthiourea (PubChem CID 4844534) has the molecular formula C17H16N4O2S2 and a molecular weight of 372.48 g/mol. Its IUPAC name is 3-methyl-1-[5-(4-nitrophenyl)-4,5-dihydro-1,3-thiazol-2-yl]-1-phenylthiourea.

Molecular Properties

Compound Name3-methyl-1-[5-(4-nitrophenyl)-4,5-dihydro-1,3-thiazol-2-yl]-1-phenylthiourea
PubChem CID4844534
Molecular FormulaC17H16N4O2S2
Molecular Weight372.48 g/mol
Exact Mass372.07
IUPAC Name3-methyl-1-[5-(4-nitrophenyl)-4,5-dihydro-1,3-thiazol-2-yl]-1-phenylthiourea
SMILESCNC(=S)N(C1=NCC(c2ccc([N+](=O)[O-])cc2)S1)c1ccccc1
InChIInChI=1S/C17H16N4O2S2/c1-18-16(24)20(13-5-3-2-4-6-13)17-19-11-15(25-17)12-7-9-14(10-8-12)21(22)23/h2-10,15H,11H2,1H3,(H,18,24)
InChIKeyXRBFZUAQWBIEEZ-UHFFFAOYSA-N
XLogP3.75
TPSA70.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.48
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[5-(4-nitrophenyl)-4,5-dihydro-1,3-thiazol-2-yl]-1-phenylthiourea?
The IUPAC name of 3-methyl-1-[5-(4-nitrophenyl)-4,5-dihydro-1,3-thiazol-2-yl]-1-phenylthiourea (CID 4844534) is 3-methyl-1-[5-(4-nitrophenyl)-4,5-dihydro-1,3-thiazol-2-yl]-1-phenylthiourea.
What is the SMILES notation for 3-methyl-1-[5-(4-nitrophenyl)-4,5-dihydro-1,3-thiazol-2-yl]-1-phenylthiourea?
The canonical SMILES for 3-methyl-1-[5-(4-nitrophenyl)-4,5-dihydro-1,3-thiazol-2-yl]-1-phenylthiourea is CNC(=S)N(C1=NCC(c2ccc([N+](=O)[O-])cc2)S1)c1ccccc1.
What is the InChIKey of 3-methyl-1-[5-(4-nitrophenyl)-4,5-dihydro-1,3-thiazol-2-yl]-1-phenylthiourea?
The InChIKey is XRBFZUAQWBIEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S2/c1-18-16(24)20(13-5-3-2-4-6-13)17-19-11-15(25-17)12-7-9-14(10-8-12)21(22)23/h2-10,15H,11H2,1H3,(H,18,24).
What are the key properties of 3-methyl-1-[5-(4-nitrophenyl)-4,5-dihydro-1,3-thiazol-2-yl]-1-phenylthiourea?
3-methyl-1-[5-(4-nitrophenyl)-4,5-dihydro-1,3-thiazol-2-yl]-1-phenylthiourea has a molecular weight of 372.48 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[5-(4-nitrophenyl)-4,5-dihydro-1,3-thiazol-2-yl]-1-phenylthiourea is sourced from PubChem (CID 4844534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).