1-[(5-oxospiro[1,2,4-triazinane-6,9'-fluorene]-3-ylidene)amino]-3-prop-2-enylthiourea

C19H18N6OS — CID 135495899

IUPAC1-[(5-oxospiro[1,2,4-triazinane-6,9'-fluorene]-3-ylidene)amino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NN=C1NNC2(C(=O)N1)c1ccccc1-c1ccccc12
InChIInChI=1S/C19H18N6OS/c1-2-11-20-18(27)24-22-17-21-16(26)19(25-23-17)14-9-5-3-7-12(14)13-8-4-6-10-15(13)19/h2-10,25H,1,11H2,(H2,20,24,27)(H2,21,22,23,26)
InChIKeyMOMQBYSWHJIXCL-UHFFFAOYSA-N
MW378.46 g/mol
LogP1.06
Rot. Bonds3

About 1-[(5-oxospiro[1,2,4-triazinane-6,9'-fluorene]-3-ylidene)amino]-3-prop-2-enylthiourea

1-[(5-oxospiro[1,2,4-triazinane-6,9'-fluorene]-3-ylidene)amino]-3-prop-2-enylthiourea (PubChem CID 135495899) has the molecular formula C19H18N6OS and a molecular weight of 378.46 g/mol. Its IUPAC name is 1-[(5-oxospiro[1,2,4-triazinane-6,9'-fluorene]-3-ylidene)amino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(5-oxospiro[1,2,4-triazinane-6,9'-fluorene]-3-ylidene)amino]-3-prop-2-enylthiourea
PubChem CID135495899
Molecular FormulaC19H18N6OS
Molecular Weight378.46 g/mol
Exact Mass378.13
IUPAC Name1-[(5-oxospiro[1,2,4-triazinane-6,9'-fluorene]-3-ylidene)amino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NN=C1NNC2(C(=O)N1)c1ccccc1-c1ccccc12
InChIInChI=1S/C19H18N6OS/c1-2-11-20-18(27)24-22-17-21-16(26)19(25-23-17)14-9-5-3-7-12(14)13-8-4-6-10-15(13)19/h2-10,25H,1,11H2,(H2,20,24,27)(H2,21,22,23,26)
InChIKeyMOMQBYSWHJIXCL-UHFFFAOYSA-N
XLogP1.06
TPSA89.58 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 51.06
H-Bond Donors ≤ 55
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(3Z)-3-(fluoren-9-ylidenehydrazinylidene)spiro[1,2,4-triazinane-6,9'-fluorene]-5-one
CID 137269443
1-prop-2-enyl-3-[(E)-[(2E)-2-(prop-2-enylcarbamothioylhydrazinylidene)acenaphthylen-1-ylidene]amino]thiourea
CID 24748718
1-(2,3-dihydroinden-1-ylideneamino)-3-prop-2-enylthiourea
CID 4658357
1-[(E)-phenacylideneamino]-3-prop-2-enylthiourea
CID 140501795
1-[(Z)-(4-phenyl-1H-pyrazol-5-yl)methylideneamino]-3-prop-2-enylthiourea
CID 136843636
1-prop-2-enyl-3-[(E)-pyridin-4-ylmethylideneamino]thiourea
CID 7694999
1-[(4-phenylcyclohexylidene)amino]-3-prop-2-enylthiourea
CID 3291503
4-[(E)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]benzoic acid
CID 6868487
1-[(E)-[(1,3-dioxoinden-2-yl)-thiophen-2-ylmethylidene]amino]-3-prop-2-enylthiourea
CID 6299849
2-(1,3-dioxoisoindol-2-yl)-N-(prop-2-enylcarbamothioyl)acetamide
CID 19188923
1-[(Z)-anthracen-9-ylmethylideneamino]-3-prop-2-enylthiourea
CID 6178455
1-[(E)-(3-bromophenyl)methylideneamino]-3-prop-2-enylthiourea
CID 7695022

Frequently Asked Questions

What is the IUPAC name of 1-[(5-oxospiro[1,2,4-triazinane-6,9'-fluorene]-3-ylidene)amino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(5-oxospiro[1,2,4-triazinane-6,9'-fluorene]-3-ylidene)amino]-3-prop-2-enylthiourea (CID 135495899) is 1-[(5-oxospiro[1,2,4-triazinane-6,9'-fluorene]-3-ylidene)amino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(5-oxospiro[1,2,4-triazinane-6,9'-fluorene]-3-ylidene)amino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(5-oxospiro[1,2,4-triazinane-6,9'-fluorene]-3-ylidene)amino]-3-prop-2-enylthiourea is C=CCNC(=S)NN=C1NNC2(C(=O)N1)c1ccccc1-c1ccccc12.
What is the InChIKey of 1-[(5-oxospiro[1,2,4-triazinane-6,9'-fluorene]-3-ylidene)amino]-3-prop-2-enylthiourea?
The InChIKey is MOMQBYSWHJIXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6OS/c1-2-11-20-18(27)24-22-17-21-16(26)19(25-23-17)14-9-5-3-7-12(14)13-8-4-6-10-15(13)19/h2-10,25H,1,11H2,(H2,20,24,27)(H2,21,22,23,26).
What are the key properties of 1-[(5-oxospiro[1,2,4-triazinane-6,9'-fluorene]-3-ylidene)amino]-3-prop-2-enylthiourea?
1-[(5-oxospiro[1,2,4-triazinane-6,9'-fluorene]-3-ylidene)amino]-3-prop-2-enylthiourea has a molecular weight of 378.46 g/mol, XLogP of 1.06, 3 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-oxospiro[1,2,4-triazinane-6,9'-fluorene]-3-ylidene)amino]-3-prop-2-enylthiourea is sourced from PubChem (CID 135495899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).