1-prop-2-enyl-3-[(E)-[(2E)-2-(prop-2-enylcarbamothioylhydrazinylidene)acenaphthylen-1-ylidene]amino]thiourea

C20H20N6S2 — CID 24748718

IUPAC1-prop-2-enyl-3-[(E)-[(2E)-2-(prop-2-enylcarbamothioylhydrazinylidene)acenaphthylen-1-ylidene]amino]thiourea
SMILESC=CCNC(=S)N/N=C1C(=N/NC(=S)NCC=C)/c2cccc3cccc/1c23
InChIInChI=1S/C20H20N6S2/c1-3-11-21-19(27)25-23-17-14-9-5-7-13-8-6-10-15(16(13)14)18(17)24-26-20(28)22-12-4-2/h3-10H,1-2,11-12H2,(H2,21,25,27)(H2,22,26,28)/b23-17+,24-18+
InChIKeySPSXGERBXROYAQ-GJHDBBOXSA-N
MW408.56 g/mol
LogP2.56
Rot. Bonds6

About 1-prop-2-enyl-3-[(E)-[(2E)-2-(prop-2-enylcarbamothioylhydrazinylidene)acenaphthylen-1-ylidene]amino]thiourea

1-prop-2-enyl-3-[(E)-[(2E)-2-(prop-2-enylcarbamothioylhydrazinylidene)acenaphthylen-1-ylidene]amino]thiourea (PubChem CID 24748718) has the molecular formula C20H20N6S2 and a molecular weight of 408.56 g/mol. Its IUPAC name is 1-prop-2-enyl-3-[(E)-[(2E)-2-(prop-2-enylcarbamothioylhydrazinylidene)acenaphthylen-1-ylidene]amino]thiourea.

Molecular Properties

Compound Name1-prop-2-enyl-3-[(E)-[(2E)-2-(prop-2-enylcarbamothioylhydrazinylidene)acenaphthylen-1-ylidene]amino]thiourea
PubChem CID24748718
Molecular FormulaC20H20N6S2
Molecular Weight408.56 g/mol
Exact Mass408.12
IUPAC Name1-prop-2-enyl-3-[(E)-[(2E)-2-(prop-2-enylcarbamothioylhydrazinylidene)acenaphthylen-1-ylidene]amino]thiourea
SMILESC=CCNC(=S)N/N=C1C(=N/NC(=S)NCC=C)/c2cccc3cccc/1c23
InChIInChI=1S/C20H20N6S2/c1-3-11-21-19(27)25-23-17-14-9-5-7-13-8-6-10-15(16(13)14)18(17)24-26-20(28)22-12-4-2/h3-10H,1-2,11-12H2,(H2,21,25,27)(H2,22,26,28)/b23-17+,24-18+
InChIKeySPSXGERBXROYAQ-GJHDBBOXSA-N
XLogP2.56
TPSA72.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.56
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enyl-3-[(E)-[(2E)-2-(prop-2-enylcarbamothioylhydrazinylidene)acenaphthylen-1-ylidene]amino]thiourea?
The IUPAC name of 1-prop-2-enyl-3-[(E)-[(2E)-2-(prop-2-enylcarbamothioylhydrazinylidene)acenaphthylen-1-ylidene]amino]thiourea (CID 24748718) is 1-prop-2-enyl-3-[(E)-[(2E)-2-(prop-2-enylcarbamothioylhydrazinylidene)acenaphthylen-1-ylidene]amino]thiourea.
What is the SMILES notation for 1-prop-2-enyl-3-[(E)-[(2E)-2-(prop-2-enylcarbamothioylhydrazinylidene)acenaphthylen-1-ylidene]amino]thiourea?
The canonical SMILES for 1-prop-2-enyl-3-[(E)-[(2E)-2-(prop-2-enylcarbamothioylhydrazinylidene)acenaphthylen-1-ylidene]amino]thiourea is C=CCNC(=S)N/N=C1C(=N/NC(=S)NCC=C)/c2cccc3cccc/1c23.
What is the InChIKey of 1-prop-2-enyl-3-[(E)-[(2E)-2-(prop-2-enylcarbamothioylhydrazinylidene)acenaphthylen-1-ylidene]amino]thiourea?
The InChIKey is SPSXGERBXROYAQ-GJHDBBOXSA-N. The full InChI is InChI=1S/C20H20N6S2/c1-3-11-21-19(27)25-23-17-14-9-5-7-13-8-6-10-15(16(13)14)18(17)24-26-20(28)22-12-4-2/h3-10H,1-2,11-12H2,(H2,21,25,27)(H2,22,26,28)/b23-17+,24-18+.
What are the key properties of 1-prop-2-enyl-3-[(E)-[(2E)-2-(prop-2-enylcarbamothioylhydrazinylidene)acenaphthylen-1-ylidene]amino]thiourea?
1-prop-2-enyl-3-[(E)-[(2E)-2-(prop-2-enylcarbamothioylhydrazinylidene)acenaphthylen-1-ylidene]amino]thiourea has a molecular weight of 408.56 g/mol, XLogP of 2.56, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enyl-3-[(E)-[(2E)-2-(prop-2-enylcarbamothioylhydrazinylidene)acenaphthylen-1-ylidene]amino]thiourea is sourced from PubChem (CID 24748718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).