(5,6,7,8-tetrahydro-3H-naphthalen-2-ylideneamino)thiourea

C11H15N3S — CID 87179088

IUPAC(5,6,7,8-tetrahydro-3H-naphthalen-2-ylideneamino)thiourea
SMILESNC(=S)NN=C1C=C2CCCCC2=CC1
InChIInChI=1S/C11H15N3S/c12-11(15)14-13-10-6-5-8-3-1-2-4-9(8)7-10/h5,7H,1-4,6H2,(H3,12,14,15)
InChIKeyFVJFRWKACXQKFK-UHFFFAOYSA-N
MW221.33 g/mol
LogP2.01
Rot. Bonds1

About (5,6,7,8-tetrahydro-3H-naphthalen-2-ylideneamino)thiourea

(5,6,7,8-tetrahydro-3H-naphthalen-2-ylideneamino)thiourea (PubChem CID 87179088) has the molecular formula C11H15N3S and a molecular weight of 221.33 g/mol. Its IUPAC name is (5,6,7,8-tetrahydro-3H-naphthalen-2-ylideneamino)thiourea.

Molecular Properties

Compound Name(5,6,7,8-tetrahydro-3H-naphthalen-2-ylideneamino)thiourea
PubChem CID87179088
Molecular FormulaC11H15N3S
Molecular Weight221.33 g/mol
Exact Mass221.10
IUPAC Name(5,6,7,8-tetrahydro-3H-naphthalen-2-ylideneamino)thiourea
SMILESNC(=S)NN=C1C=C2CCCCC2=CC1
InChIInChI=1S/C11H15N3S/c12-11(15)14-13-10-6-5-8-3-1-2-4-9(8)7-10/h5,7H,1-4,6H2,(H3,12,14,15)
InChIKeyFVJFRWKACXQKFK-UHFFFAOYSA-N
XLogP2.01
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 52.01
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5,6,7,8-tetrahydro-3H-naphthalen-2-ylideneamino)thiourea?
The IUPAC name of (5,6,7,8-tetrahydro-3H-naphthalen-2-ylideneamino)thiourea (CID 87179088) is (5,6,7,8-tetrahydro-3H-naphthalen-2-ylideneamino)thiourea.
What is the SMILES notation for (5,6,7,8-tetrahydro-3H-naphthalen-2-ylideneamino)thiourea?
The canonical SMILES for (5,6,7,8-tetrahydro-3H-naphthalen-2-ylideneamino)thiourea is NC(=S)NN=C1C=C2CCCCC2=CC1.
What is the InChIKey of (5,6,7,8-tetrahydro-3H-naphthalen-2-ylideneamino)thiourea?
The InChIKey is FVJFRWKACXQKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3S/c12-11(15)14-13-10-6-5-8-3-1-2-4-9(8)7-10/h5,7H,1-4,6H2,(H3,12,14,15).
What are the key properties of (5,6,7,8-tetrahydro-3H-naphthalen-2-ylideneamino)thiourea?
(5,6,7,8-tetrahydro-3H-naphthalen-2-ylideneamino)thiourea has a molecular weight of 221.33 g/mol, XLogP of 2.01, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6,7,8-tetrahydro-3H-naphthalen-2-ylideneamino)thiourea is sourced from PubChem (CID 87179088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).