1-(4-nitroanilino)-3-prop-2-enylthiourea

C10H12N4O2S — CID 3837380

IUPAC1-(4-nitroanilino)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H12N4O2S/c1-2-7-11-10(17)13-12-8-3-5-9(6-4-8)14(15)16/h2-6,12H,1,7H2,(H2,11,13,17)
InChIKeyRUBNOJFDOZNHSQ-UHFFFAOYSA-N
MW252.30 g/mol
LogP1.57
Rot. Bonds5

About 1-(4-nitroanilino)-3-prop-2-enylthiourea

1-(4-nitroanilino)-3-prop-2-enylthiourea (PubChem CID 3837380) has the molecular formula C10H12N4O2S and a molecular weight of 252.30 g/mol. Its IUPAC name is 1-(4-nitroanilino)-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-(4-nitroanilino)-3-prop-2-enylthiourea
PubChem CID3837380
Molecular FormulaC10H12N4O2S
Molecular Weight252.30 g/mol
Exact Mass252.07
IUPAC Name1-(4-nitroanilino)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H12N4O2S/c1-2-7-11-10(17)13-12-8-3-5-9(6-4-8)14(15)16/h2-6,12H,1,7H2,(H2,11,13,17)
InChIKeyRUBNOJFDOZNHSQ-UHFFFAOYSA-N
XLogP1.57
TPSA79.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-[(Z)-1-(4-nitrophenyl)ethylideneamino]-3-prop-2-enylthiourea
CID 6046669
1-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea
CID 135667289
4-(4-nitroanilino)-N-prop-2-enylbutanamide
CID 29205202
(4-nitrophenyl)methyl N-(4-nitroanilino)carbamodithioate
CID 15397959
1-[3-(4-nitrophenyl)pyrido[2,3-b]pyrazin-7-yl]-3-prop-2-enylthiourea
CID 11222330
2-[2-(4-nitrophenyl)hydrazinyl]-2-oxoacetic acid
CID 117061946
1-methyl-3-(4-nitrophenyl)thiourea
CID 2957676
2-chloro-N-[(4-nitroanilino)carbamoyl]acetamide
CID 71375183
4-oxo-4-[4-(prop-2-enylcarbamothioylamino)anilino]butanoate
CID 2143475
2-methyl-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981678
2-[(4-nitrophenyl)carbamothioylamino]ethyl-di(propan-2-yl)azanium
CID 8659731
4-nitro-N-prop-2-enylbenzenesulfonamide
CID 2832204

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitroanilino)-3-prop-2-enylthiourea?
The IUPAC name of 1-(4-nitroanilino)-3-prop-2-enylthiourea (CID 3837380) is 1-(4-nitroanilino)-3-prop-2-enylthiourea.
What is the SMILES notation for 1-(4-nitroanilino)-3-prop-2-enylthiourea?
The canonical SMILES for 1-(4-nitroanilino)-3-prop-2-enylthiourea is C=CCNC(=S)NNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitroanilino)-3-prop-2-enylthiourea?
The InChIKey is RUBNOJFDOZNHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2S/c1-2-7-11-10(17)13-12-8-3-5-9(6-4-8)14(15)16/h2-6,12H,1,7H2,(H2,11,13,17).
What are the key properties of 1-(4-nitroanilino)-3-prop-2-enylthiourea?
1-(4-nitroanilino)-3-prop-2-enylthiourea has a molecular weight of 252.30 g/mol, XLogP of 1.57, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitroanilino)-3-prop-2-enylthiourea is sourced from PubChem (CID 3837380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).