1-[(Z)-1-(4-nitrophenyl)ethylideneamino]-3-prop-2-enylthiourea

C12H14N4O2S — CID 6046669

IUPAC1-[(Z)-1-(4-nitrophenyl)ethylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C(/C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N4O2S/c1-3-8-13-12(19)15-14-9(2)10-4-6-11(7-5-10)16(17)18/h3-7H,1,8H2,2H3,(H2,13,15,19)/b14-9-
InChIKeyDLLJJTWVLQXIEO-ZROIWOOFSA-N
MW278.34 g/mol
LogP1.97
Rot. Bonds5

About 1-[(Z)-1-(4-nitrophenyl)ethylideneamino]-3-prop-2-enylthiourea

1-[(Z)-1-(4-nitrophenyl)ethylideneamino]-3-prop-2-enylthiourea (PubChem CID 6046669) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 1-[(Z)-1-(4-nitrophenyl)ethylideneamino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(Z)-1-(4-nitrophenyl)ethylideneamino]-3-prop-2-enylthiourea
PubChem CID6046669
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name1-[(Z)-1-(4-nitrophenyl)ethylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C(/C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N4O2S/c1-3-8-13-12(19)15-14-9(2)10-4-6-11(7-5-10)16(17)18/h3-7H,1,8H2,2H3,(H2,13,15,19)/b14-9-
InChIKeyDLLJJTWVLQXIEO-ZROIWOOFSA-N
XLogP1.97
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-(2-methoxyethyl)-3-[1-(4-nitrophenyl)ethylideneamino]thiourea
CID 3385289
4-nitro-N-[[4-oxo-4-(prop-2-enylamino)butan-2-ylidene]amino]benzamide
CID 3458795
N,N'-bis[1-(4-nitrophenyl)ethylideneamino]nonanediamide
CID 4631339
1-(4-nitroanilino)-3-prop-2-enylthiourea
CID 3837380
N,N'-bis[1-(4-nitrophenyl)ethylideneamino]decanediamide
CID 4631654
N-[1-(4-nitrophenyl)ethylideneamino]-4-prop-2-enoxybenzamide
CID 4925773
1-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea
CID 135667289
1-[(1S,2R)-2-methylcyclohexyl]-3-[(Z)-1-(4-nitrophenyl)ethylideneamino]thiourea
CID 9122115
N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 715758
1-prop-2-enyl-3-(1-thiophen-2-ylethylideneamino)thiourea
CID 2792561
4-chloro-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]benzamide
CID 5396833
N-[(Z)-1-(4-iodophenyl)ethylideneamino]-4-nitrobenzamide
CID 9014822

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1-(4-nitrophenyl)ethylideneamino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(Z)-1-(4-nitrophenyl)ethylideneamino]-3-prop-2-enylthiourea (CID 6046669) is 1-[(Z)-1-(4-nitrophenyl)ethylideneamino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(Z)-1-(4-nitrophenyl)ethylideneamino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(Z)-1-(4-nitrophenyl)ethylideneamino]-3-prop-2-enylthiourea is C=CCNC(=S)N/N=C(/C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[(Z)-1-(4-nitrophenyl)ethylideneamino]-3-prop-2-enylthiourea?
The InChIKey is DLLJJTWVLQXIEO-ZROIWOOFSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-3-8-13-12(19)15-14-9(2)10-4-6-11(7-5-10)16(17)18/h3-7H,1,8H2,2H3,(H2,13,15,19)/b14-9-.
What are the key properties of 1-[(Z)-1-(4-nitrophenyl)ethylideneamino]-3-prop-2-enylthiourea?
1-[(Z)-1-(4-nitrophenyl)ethylideneamino]-3-prop-2-enylthiourea has a molecular weight of 278.34 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1-(4-nitrophenyl)ethylideneamino]-3-prop-2-enylthiourea is sourced from PubChem (CID 6046669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).