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

C17H19N3O5S — CID 3543721

IUPAC1-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)NC(CO)C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H19N3O5S/c1-25-15-5-3-2-4-13(15)18-17(26)19-14(10-21)16(22)11-6-8-12(9-7-11)20(23)24/h2-9,14,16,21-22H,10H2,1H3,(H2,18,19,26)
InChIKeyUSCLFSFDAOHFSM-UHFFFAOYSA-N
MW377.42 g/mol
LogP1.98
Rot. Bonds7

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

1-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-(2-methoxyphenyl)thiourea (PubChem CID 3543721) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is 1-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-(2-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-(2-methoxyphenyl)thiourea
PubChem CID3543721
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC Name1-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)NC(CO)C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H19N3O5S/c1-25-15-5-3-2-4-13(15)18-17(26)19-14(10-21)16(22)11-6-8-12(9-7-11)20(23)24/h2-9,14,16,21-22H,10H2,1H3,(H2,18,19,26)
InChIKeyUSCLFSFDAOHFSM-UHFFFAOYSA-N
XLogP1.98
TPSA116.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-pyridin-3-ylthiourea
CID 23762905
2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)propan-2-yl]acetamide
CID 136985356
2-chloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-2-hydroxyacetamide
CID 170454742
2-chloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide
CID 23275537
2-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]carbamoyl]benzoic acid
CID 141020861
N-[2-[hydroxy-(4-nitrophenyl)methyl]phenyl]-2-methoxybenzamide
CID 71595967
1-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-(2,4,6-trimethylphenyl)urea
CID 6611997
3-hydroxy-4-(2-methoxyanilino)-4-(4-nitrophenyl)butan-2-one
CID 102188855
N-(2-methoxyphenyl)-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylacetamide
CID 7672535
4-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-4-oxobutanoate
CID 7025313
sodium;2,2-dichloro-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide;hydride
CID 174959839
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7504367

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-(2-methoxyphenyl)thiourea?
The IUPAC name of 1-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-(2-methoxyphenyl)thiourea (CID 3543721) is 1-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-(2-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-(2-methoxyphenyl)thiourea?
The canonical SMILES for 1-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-(2-methoxyphenyl)thiourea is COc1ccccc1NC(=S)NC(CO)C(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-(2-methoxyphenyl)thiourea?
The InChIKey is USCLFSFDAOHFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S/c1-25-15-5-3-2-4-13(15)18-17(26)19-14(10-21)16(22)11-6-8-12(9-7-11)20(23)24/h2-9,14,16,21-22H,10H2,1H3,(H2,18,19,26).
What are the key properties of 1-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-(2-methoxyphenyl)thiourea?
1-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-(2-methoxyphenyl)thiourea has a molecular weight of 377.42 g/mol, XLogP of 1.98, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-(2-methoxyphenyl)thiourea is sourced from PubChem (CID 3543721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).