1-[(2,7-dimethoxynaphthalen-1-yl)methylideneamino]-3-ethylthiourea

C16H19N3O2S — CID 5197013

IUPAC1-[(2,7-dimethoxynaphthalen-1-yl)methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)NN=Cc1c(OC)ccc2ccc(OC)cc12
InChIInChI=1S/C16H19N3O2S/c1-4-17-16(22)19-18-10-14-13-9-12(20-2)7-5-11(13)6-8-15(14)21-3/h5-10H,4H2,1-3H3,(H2,17,19,22)
InChIKeyBSIBEEPNYXFAIU-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.67
Rot. Bonds5

About 1-[(2,7-dimethoxynaphthalen-1-yl)methylideneamino]-3-ethylthiourea

1-[(2,7-dimethoxynaphthalen-1-yl)methylideneamino]-3-ethylthiourea (PubChem CID 5197013) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 1-[(2,7-dimethoxynaphthalen-1-yl)methylideneamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(2,7-dimethoxynaphthalen-1-yl)methylideneamino]-3-ethylthiourea
PubChem CID5197013
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name1-[(2,7-dimethoxynaphthalen-1-yl)methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)NN=Cc1c(OC)ccc2ccc(OC)cc12
InChIInChI=1S/C16H19N3O2S/c1-4-17-16(22)19-18-10-14-13-9-12(20-2)7-5-11(13)6-8-15(14)21-3/h5-10H,4H2,1-3H3,(H2,17,19,22)
InChIKeyBSIBEEPNYXFAIU-UHFFFAOYSA-N
XLogP2.67
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

1-[(2,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 3622824
1-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 7728702
N-[(E)-(2,7-dimethoxynaphthalen-1-yl)methylideneamino]-4-methoxybenzamide
CID 126012683
N-[(E)-(2,7-dimethoxynaphthalen-1-yl)methylideneamino]aniline
CID 126015225
[1-[(ethylcarbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 3,4-dimethoxybenzoate
CID 4643866
1-[(3,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 4196371
N-[(E)-(2,7-dimethoxynaphthalen-1-yl)methylideneamino]pyridine-4-carboxamide
CID 7275569
1-[(3,5-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 3582304
1-[(2-methoxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 693364
1-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-3-ethylthiourea
CID 3548959
1-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 6269940
1-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-3-ethylthiourea
CID 135730853

Frequently Asked Questions

What is the IUPAC name of 1-[(2,7-dimethoxynaphthalen-1-yl)methylideneamino]-3-ethylthiourea?
The IUPAC name of 1-[(2,7-dimethoxynaphthalen-1-yl)methylideneamino]-3-ethylthiourea (CID 5197013) is 1-[(2,7-dimethoxynaphthalen-1-yl)methylideneamino]-3-ethylthiourea.
What is the SMILES notation for 1-[(2,7-dimethoxynaphthalen-1-yl)methylideneamino]-3-ethylthiourea?
The canonical SMILES for 1-[(2,7-dimethoxynaphthalen-1-yl)methylideneamino]-3-ethylthiourea is CCNC(=S)NN=Cc1c(OC)ccc2ccc(OC)cc12.
What is the InChIKey of 1-[(2,7-dimethoxynaphthalen-1-yl)methylideneamino]-3-ethylthiourea?
The InChIKey is BSIBEEPNYXFAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-4-17-16(22)19-18-10-14-13-9-12(20-2)7-5-11(13)6-8-15(14)21-3/h5-10H,4H2,1-3H3,(H2,17,19,22).
What are the key properties of 1-[(2,7-dimethoxynaphthalen-1-yl)methylideneamino]-3-ethylthiourea?
1-[(2,7-dimethoxynaphthalen-1-yl)methylideneamino]-3-ethylthiourea has a molecular weight of 317.41 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,7-dimethoxynaphthalen-1-yl)methylideneamino]-3-ethylthiourea is sourced from PubChem (CID 5197013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).