1-[(E)-(4-nitro-1H-indol-3-yl)methylideneamino]-3-prop-2-enylthiourea

C13H13N5O2S — CID 155569918

IUPAC1-[(E)-(4-nitro-1H-indol-3-yl)methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C/c1c[nH]c2cccc([N+](=O)[O-])c12
InChIInChI=1S/C13H13N5O2S/c1-2-6-14-13(21)17-16-8-9-7-15-10-4-3-5-11(12(9)10)18(19)20/h2-5,7-8,15H,1,6H2,(H2,14,17,21)/b16-8+
InChIKeyWVPOFHCJPZGFGC-LZYBPNLTSA-N
MW303.35 g/mol
LogP2.06
Rot. Bonds5

About 1-[(E)-(4-nitro-1H-indol-3-yl)methylideneamino]-3-prop-2-enylthiourea

1-[(E)-(4-nitro-1H-indol-3-yl)methylideneamino]-3-prop-2-enylthiourea (PubChem CID 155569918) has the molecular formula C13H13N5O2S and a molecular weight of 303.35 g/mol. Its IUPAC name is 1-[(E)-(4-nitro-1H-indol-3-yl)methylideneamino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(E)-(4-nitro-1H-indol-3-yl)methylideneamino]-3-prop-2-enylthiourea
PubChem CID155569918
Molecular FormulaC13H13N5O2S
Molecular Weight303.35 g/mol
Exact Mass303.08
IUPAC Name1-[(E)-(4-nitro-1H-indol-3-yl)methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C/c1c[nH]c2cccc([N+](=O)[O-])c12
InChIInChI=1S/C13H13N5O2S/c1-2-6-14-13(21)17-16-8-9-7-15-10-4-3-5-11(12(9)10)18(19)20/h2-5,7-8,15H,1,6H2,(H2,14,17,21)/b16-8+
InChIKeyWVPOFHCJPZGFGC-LZYBPNLTSA-N
XLogP2.06
TPSA95.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 52.06
H-Bond Donors ≤ 53
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-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 135717163
1-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea
CID 135667289
1-ethyl-3-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]thiourea
CID 137066759
1-benzyl-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea
CID 6164365
1-benzyl-3-[(Z)-1H-indol-3-ylmethylideneamino]thiourea
CID 136661043
1-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea
CID 135704553
1-(4-methylphenyl)-3-[(2-nitrophenyl)methylideneamino]thiourea
CID 777040
3-[5-[(Z)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 7263257
1-[(Z)-1-(4-nitrophenyl)ethylideneamino]-3-prop-2-enylthiourea
CID 6046669
1-[(E)-phenacylideneamino]-3-prop-2-enylthiourea
CID 140501795
1-[(E)-(3-bromophenyl)methylideneamino]-3-prop-2-enylthiourea
CID 7695022
1-[(3-bromophenyl)methylideneamino]-3-prop-2-enylthiourea
CID 3625967

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(4-nitro-1H-indol-3-yl)methylideneamino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(E)-(4-nitro-1H-indol-3-yl)methylideneamino]-3-prop-2-enylthiourea (CID 155569918) is 1-[(E)-(4-nitro-1H-indol-3-yl)methylideneamino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(E)-(4-nitro-1H-indol-3-yl)methylideneamino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(E)-(4-nitro-1H-indol-3-yl)methylideneamino]-3-prop-2-enylthiourea is C=CCNC(=S)N/N=C/c1c[nH]c2cccc([N+](=O)[O-])c12.
What is the InChIKey of 1-[(E)-(4-nitro-1H-indol-3-yl)methylideneamino]-3-prop-2-enylthiourea?
The InChIKey is WVPOFHCJPZGFGC-LZYBPNLTSA-N. The full InChI is InChI=1S/C13H13N5O2S/c1-2-6-14-13(21)17-16-8-9-7-15-10-4-3-5-11(12(9)10)18(19)20/h2-5,7-8,15H,1,6H2,(H2,14,17,21)/b16-8+.
What are the key properties of 1-[(E)-(4-nitro-1H-indol-3-yl)methylideneamino]-3-prop-2-enylthiourea?
1-[(E)-(4-nitro-1H-indol-3-yl)methylideneamino]-3-prop-2-enylthiourea has a molecular weight of 303.35 g/mol, XLogP of 2.06, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-nitro-1H-indol-3-yl)methylideneamino]-3-prop-2-enylthiourea is sourced from PubChem (CID 155569918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).