(anthracen-9-ylmethylideneamino)thiourea

C16H13N3S — CID 668113

IUPAC(anthracen-9-ylmethylideneamino)thiourea
SMILESNC(=S)NN=Cc1c2ccccc2cc2ccccc12
InChIInChI=1S/C16H13N3S/c17-16(20)19-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)15/h1-10H,(H3,17,19,20)
InChIKeyWYLUUWBULMMVJF-UHFFFAOYSA-N
MW279.37 g/mol
LogP3.16
Rot. Bonds2

About (anthracen-9-ylmethylideneamino)thiourea

(anthracen-9-ylmethylideneamino)thiourea (PubChem CID 668113) has the molecular formula C16H13N3S and a molecular weight of 279.37 g/mol. Its IUPAC name is (anthracen-9-ylmethylideneamino)thiourea.

Molecular Properties

Compound Name(anthracen-9-ylmethylideneamino)thiourea
PubChem CID668113
Molecular FormulaC16H13N3S
Molecular Weight279.37 g/mol
Exact Mass279.08
IUPAC Name(anthracen-9-ylmethylideneamino)thiourea
SMILESNC(=S)NN=Cc1c2ccccc2cc2ccccc12
InChIInChI=1S/C16H13N3S/c17-16(20)19-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)15/h1-10H,(H3,17,19,20)
InChIKeyWYLUUWBULMMVJF-UHFFFAOYSA-N
XLogP3.16
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(acridin-9-ylmethylideneamino)thiourea
CID 71356820
[(E)-acridin-9-ylmethylideneamino]thiourea
CID 127261622
[(Z)-(10-methylanthracen-9-yl)methylideneamino]thiourea
CID 126008593
[(4-bromonaphthalen-2-yl)methylideneamino]thiourea
CID 168535998
1-[(Z)-anthracen-9-ylmethylideneamino]-3-prop-2-enylthiourea
CID 6178455
[[2-(2-methoxyethoxy)naphthalen-1-yl]methylideneamino]thiourea
CID 168535833
N'-[(Z)-anthracen-9-ylmethylideneamino]-N-methyloxamide
CID 7718958
1-[(E)-anthracen-9-ylmethylideneamino]-3-(2-methoxyethyl)thiourea
CID 6906755
1-(anthracen-9-ylmethylideneamino)-3-(2,4-dimethylphenyl)thiourea
CID 4561308
N-(anthracen-9-ylmethylideneamino)-4-hydroxybenzamide
CID 702160
(NZ)-N-(anthracen-9-ylmethylidene)hydroxylamine
CID 5355154
[(1-ethyl-2-methylindol-3-yl)methylideneamino]thiourea
CID 3642739

Frequently Asked Questions

What is the IUPAC name of (anthracen-9-ylmethylideneamino)thiourea?
The IUPAC name of (anthracen-9-ylmethylideneamino)thiourea (CID 668113) is (anthracen-9-ylmethylideneamino)thiourea.
What is the SMILES notation for (anthracen-9-ylmethylideneamino)thiourea?
The canonical SMILES for (anthracen-9-ylmethylideneamino)thiourea is NC(=S)NN=Cc1c2ccccc2cc2ccccc12.
What is the InChIKey of (anthracen-9-ylmethylideneamino)thiourea?
The InChIKey is WYLUUWBULMMVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3S/c17-16(20)19-18-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)15/h1-10H,(H3,17,19,20).
What are the key properties of (anthracen-9-ylmethylideneamino)thiourea?
(anthracen-9-ylmethylideneamino)thiourea has a molecular weight of 279.37 g/mol, XLogP of 3.16, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (anthracen-9-ylmethylideneamino)thiourea is sourced from PubChem (CID 668113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).