1-(4-nitroanilino)-3-propan-2-ylthiourea

C10H14N4O2S — CID 4075947

IUPAC1-(4-nitroanilino)-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H14N4O2S/c1-7(2)11-10(17)13-12-8-3-5-9(6-4-8)14(15)16/h3-7,12H,1-2H3,(H2,11,13,17)
InChIKeyUBNKDNJANOEMNI-UHFFFAOYSA-N
MW254.32 g/mol
LogP1.79
Rot. Bonds4

About 1-(4-nitroanilino)-3-propan-2-ylthiourea

1-(4-nitroanilino)-3-propan-2-ylthiourea (PubChem CID 4075947) has the molecular formula C10H14N4O2S and a molecular weight of 254.32 g/mol. Its IUPAC name is 1-(4-nitroanilino)-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-(4-nitroanilino)-3-propan-2-ylthiourea
PubChem CID4075947
Molecular FormulaC10H14N4O2S
Molecular Weight254.32 g/mol
Exact Mass254.08
IUPAC Name1-(4-nitroanilino)-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H14N4O2S/c1-7(2)11-10(17)13-12-8-3-5-9(6-4-8)14(15)16/h3-7,12H,1-2H3,(H2,11,13,17)
InChIKeyUBNKDNJANOEMNI-UHFFFAOYSA-N
XLogP1.79
TPSA79.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.32
LogP ≤ 51.79
H-Bond Donors ≤ 53
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

N1-ethyl-2-phenylhydrazine-1-carbothioamide
CID 2731067
N-(4-Nitrophenyl)hydrazinecarbothioamide
CID 5170924
2-(4-nitrophenyl)-N-phenylhydrazinecarbothioamide
CID 4230055
1-(2-Methoxyethyl)-3-(2-nitroanilino)thiourea
CID 4664866
1-Methyl-3-(2-nitroanilino)thiourea
CID 4255123
5,5-Diethyl-2-(4-nitrophenyl)-1,2,4-triazolidine-3-thione
CID 100601299
Semicarbazide, 4-allyl-1-phenyl-3-thio-
CID 3034516
1-(4-Nitroanilino)-3-prop-2-enylthiourea
CID 3837380
1-Anilino-3-(ethylcarbamothioylamino)thiourea
CID 4546172
1-Phenyl-4-(4-nitrophenyl)thiosemicarbazide
CID 8619987
2-(4-Nitrophenyl)hydrazine-1-carbothioamide
CID 12343731
1-Methyl-3-(3-nitroanilino)thiourea
CID 4688607

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitroanilino)-3-propan-2-ylthiourea?
The IUPAC name of 1-(4-nitroanilino)-3-propan-2-ylthiourea (CID 4075947) is 1-(4-nitroanilino)-3-propan-2-ylthiourea.
What is the SMILES notation for 1-(4-nitroanilino)-3-propan-2-ylthiourea?
The canonical SMILES for 1-(4-nitroanilino)-3-propan-2-ylthiourea is CC(C)NC(=S)NNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitroanilino)-3-propan-2-ylthiourea?
The InChIKey is UBNKDNJANOEMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O2S/c1-7(2)11-10(17)13-12-8-3-5-9(6-4-8)14(15)16/h3-7,12H,1-2H3,(H2,11,13,17).
What are the key properties of 1-(4-nitroanilino)-3-propan-2-ylthiourea?
1-(4-nitroanilino)-3-propan-2-ylthiourea has a molecular weight of 254.32 g/mol, XLogP of 1.79, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitroanilino)-3-propan-2-ylthiourea is sourced from PubChem (CID 4075947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).