3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1,1-dimethylthiourea

C14H15N3OS — CID 135482104

IUPAC3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1,1-dimethylthiourea
SMILESCN(C)C(=S)N/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C14H15N3OS/c1-17(2)14(19)16-15-9-12-11-6-4-3-5-10(11)7-8-13(12)18/h3-9,18H,1-2H3,(H,16,19)/b15-9+
InChIKeyGXWCRFKQRHUBRZ-OQLLNIDSSA-N
MW273.36 g/mol
LogP2.32
Rot. Bonds2

About 3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1,1-dimethylthiourea

3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1,1-dimethylthiourea (PubChem CID 135482104) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is 3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1,1-dimethylthiourea.

Molecular Properties

Compound Name3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1,1-dimethylthiourea
PubChem CID135482104
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1,1-dimethylthiourea
SMILESCN(C)C(=S)N/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C14H15N3OS/c1-17(2)14(19)16-15-9-12-11-6-4-3-5-10(11)7-8-13(12)18/h3-9,18H,1-2H3,(H,16,19)/b15-9+
InChIKeyGXWCRFKQRHUBRZ-OQLLNIDSSA-N
XLogP2.32
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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

2-Hydroxy-1-naphthaldehyde thiosemicarbazone
CID 135400403
2-allyl-3-[[(Z)-(2-keto-1-naphthylidene)methyl]amino]isothiourea
CID 135650615
2-Hydroxy-1-naphthaldehyde N-ethylthiosemicarbazone
CID 135493221
[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]thiourea
CID 6875577
N-[[(Z)-(2-oxonaphthalen-1-ylidene)methyl]amino]formamide
CID 135676247
4-Methoxy-1-naphthaldehyde thiosemicarbazone
CID 5331531
1-[(4-Methylthiosemicarbazono)methyl]-2-naphthol
CID 135506505
1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1-methylthiourea
CID 135546592
1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-prop-2-enylthiourea
CID 135615739
1-{[(3-mercapto-5-methyl-4H-1,2,4-triazol-4-yl)imino]methyl}-2-naphthol
CID 135490168
1-{[(3-ethyl-5-mercapto-4H-1,2,4-triazol-4-yl)imino]methyl}-2-naphthol
CID 135495594
2-Hydroxy-1-naphthaldehyde dimethylhydrazone
CID 135490277

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1,1-dimethylthiourea?
The IUPAC name of 3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1,1-dimethylthiourea (CID 135482104) is 3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1,1-dimethylthiourea.
What is the SMILES notation for 3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1,1-dimethylthiourea?
The canonical SMILES for 3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1,1-dimethylthiourea is CN(C)C(=S)N/N=C/c1c(O)ccc2ccccc12.
What is the InChIKey of 3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1,1-dimethylthiourea?
The InChIKey is GXWCRFKQRHUBRZ-OQLLNIDSSA-N. The full InChI is InChI=1S/C14H15N3OS/c1-17(2)14(19)16-15-9-12-11-6-4-3-5-10(11)7-8-13(12)18/h3-9,18H,1-2H3,(H,16,19)/b15-9+.
What are the key properties of 3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1,1-dimethylthiourea?
3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1,1-dimethylthiourea has a molecular weight of 273.36 g/mol, XLogP of 2.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1,1-dimethylthiourea is sourced from PubChem (CID 135482104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).