1-(2-nitroanilino)-3-(oxolan-2-ylmethyl)thiourea

C12H16N4O3S — CID 5034602

IUPAC1-(2-nitroanilino)-3-(oxolan-2-ylmethyl)thiourea
SMILESO=[N+]([O-])c1ccccc1NNC(=S)NCC1CCCO1
InChIInChI=1S/C12H16N4O3S/c17-16(18)11-6-2-1-5-10(11)14-15-12(20)13-8-9-4-3-7-19-9/h1-2,5-6,9,14H,3-4,7-8H2,(H2,13,15,20)
InChIKeySYSASFCDQJQVDB-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.56
Rot. Bonds5

About 1-(2-nitroanilino)-3-(oxolan-2-ylmethyl)thiourea

1-(2-nitroanilino)-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 5034602) has the molecular formula C12H16N4O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is 1-(2-nitroanilino)-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(2-nitroanilino)-3-(oxolan-2-ylmethyl)thiourea
PubChem CID5034602
Molecular FormulaC12H16N4O3S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Name1-(2-nitroanilino)-3-(oxolan-2-ylmethyl)thiourea
SMILESO=[N+]([O-])c1ccccc1NNC(=S)NCC1CCCO1
InChIInChI=1S/C12H16N4O3S/c17-16(18)11-6-2-1-5-10(11)14-15-12(20)13-8-9-4-3-7-19-9/h1-2,5-6,9,14H,3-4,7-8H2,(H2,13,15,20)
InChIKeySYSASFCDQJQVDB-UHFFFAOYSA-N
XLogP1.56
TPSA88.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.56
H-Bond Donors ≤ 53
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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Related Compounds

1-(2-Methoxyethyl)-3-(2-nitroanilino)thiourea
CID 4664866
1-[2-Nitro-4-(trifluoromethyl)anilino]-3-(oxolan-2-ylmethyl)thiourea
CID 3970183
1-[2-nitro-4-(trifluoromethyl)anilino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8272552
1-[2-nitro-4-(trifluoromethyl)anilino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8272554
1-(4-fluoroanilino)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8669182
1-(4-fluoroanilino)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8669183
1-(2-nitroanilino)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 7514579
1-(2-nitroanilino)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 7514580
1-Butyl-3-(2-nitroanilino)thiourea
CID 7942623
1-(2-Nitroanilino)-3-propylthiourea
CID 7942633
1-[2-(2-nitroanilino)ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8464098
1-[2-(2-nitroanilino)ethyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8464099

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitroanilino)-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-(2-nitroanilino)-3-(oxolan-2-ylmethyl)thiourea (CID 5034602) is 1-(2-nitroanilino)-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(2-nitroanilino)-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-(2-nitroanilino)-3-(oxolan-2-ylmethyl)thiourea is O=[N+]([O-])c1ccccc1NNC(=S)NCC1CCCO1.
What is the InChIKey of 1-(2-nitroanilino)-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is SYSASFCDQJQVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S/c17-16(18)11-6-2-1-5-10(11)14-15-12(20)13-8-9-4-3-7-19-9/h1-2,5-6,9,14H,3-4,7-8H2,(H2,13,15,20).
What are the key properties of 1-(2-nitroanilino)-3-(oxolan-2-ylmethyl)thiourea?
1-(2-nitroanilino)-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 296.35 g/mol, XLogP of 1.56, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitroanilino)-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 5034602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).