1-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-phenylthiourea

C16H17N3O4S — CID 4254738

IUPAC1-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-phenylthiourea
SMILESO=[N+]([O-])c1ccc(C(O)C(CO)NC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C16H17N3O4S/c20-10-14(18-16(24)17-12-4-2-1-3-5-12)15(21)11-6-8-13(9-7-11)19(22)23/h1-9,14-15,20-21H,10H2,(H2,17,18,24)
InChIKeyVQSUIPTYQCTINU-UHFFFAOYSA-N
MW347.40 g/mol
LogP1.98
Rot. Bonds6

About 1-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-phenylthiourea

1-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-phenylthiourea (PubChem CID 4254738) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is 1-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-phenylthiourea
PubChem CID4254738
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Name1-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-phenylthiourea
SMILESO=[N+]([O-])c1ccc(C(O)C(CO)NC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C16H17N3O4S/c20-10-14(18-16(24)17-12-4-2-1-3-5-12)15(21)11-6-8-13(9-7-11)19(22)23/h1-9,14-15,20-21H,10H2,(H2,17,18,24)
InChIKeyVQSUIPTYQCTINU-UHFFFAOYSA-N
XLogP1.98
TPSA107.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 51.98
H-Bond Donors ≤ 54
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 1-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-phenylthiourea?
The IUPAC name of 1-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-phenylthiourea (CID 4254738) is 1-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-phenylthiourea.
What is the SMILES notation for 1-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-phenylthiourea?
The canonical SMILES for 1-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-phenylthiourea is O=[N+]([O-])c1ccc(C(O)C(CO)NC(=S)Nc2ccccc2)cc1.
What is the InChIKey of 1-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-phenylthiourea?
The InChIKey is VQSUIPTYQCTINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c20-10-14(18-16(24)17-12-4-2-1-3-5-12)15(21)11-6-8-13(9-7-11)19(22)23/h1-9,14-15,20-21H,10H2,(H2,17,18,24).
What are the key properties of 1-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-phenylthiourea?
1-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-phenylthiourea has a molecular weight of 347.40 g/mol, XLogP of 1.98, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-phenylthiourea is sourced from PubChem (CID 4254738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).