1,1-dimethyl-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea

C14H15N3S — CID 57400675

IUPAC1,1-dimethyl-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea
SMILESCN(C)C(=S)N/N=C/c1cccc2ccccc12
InChIInChI=1S/C14H15N3S/c1-17(2)14(18)16-15-10-12-8-5-7-11-6-3-4-9-13(11)12/h3-10H,1-2H3,(H,16,18)/b15-10+
InChIKeyKFJRWGIHXVYMEM-XNTDXEJSSA-N
MW257.36 g/mol
LogP2.61
Rot. Bonds2

About 1,1-dimethyl-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea

1,1-dimethyl-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea (PubChem CID 57400675) has the molecular formula C14H15N3S and a molecular weight of 257.36 g/mol. Its IUPAC name is 1,1-dimethyl-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea.

Molecular Properties

Compound Name1,1-dimethyl-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea
PubChem CID57400675
Molecular FormulaC14H15N3S
Molecular Weight257.36 g/mol
Exact Mass257.10
IUPAC Name1,1-dimethyl-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea
SMILESCN(C)C(=S)N/N=C/c1cccc2ccccc12
InChIInChI=1S/C14H15N3S/c1-17(2)14(18)16-15-10-12-8-5-7-11-6-3-4-9-13(11)12/h3-10H,1-2H3,(H,16,18)/b15-10+
InChIKeyKFJRWGIHXVYMEM-XNTDXEJSSA-N
XLogP2.61
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 52.61
H-Bond Donors ≤ 51
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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Related Compounds

2-Naphthaldehyde thiosemicarbazone
CID 5331443
1-[(E)-(2,5-dimethylphenyl)methylideneamino]-3-methylthiourea
CID 6904590
9-Anthracenecarbaldehyde thiosemicarbazone
CID 5390233
1-cyclohexyl-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea
CID 9609347
1-methyl-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea
CID 7575218
1-Naphthaldehyde N-ethylthiosemicarbazone
CID 5349904
(E)-2-(Pyren-1-ylmethylene)hydrazine-1-carbothioamide (2)
CID 126842657
4-methyl-5-(1-naphthyl)-4H-1,2,4-triazole-3-thiol
CID 801993
[(E)-(4-fluoronaphthalen-1-yl)methylideneamino]thiourea
CID 134137125
5-ethyl-4-[(1-naphthylmethylene)amino]-4H-1,2,4-triazol-3-yl hydrosulfide
CID 6876778
[((1E)-2-(9-anthryl)-1-azavinyl)amino]aminomethane-1-thione
CID 5365423
[((1E)-2-naphthyl-1-azaprop-1-enyl)amino]aminomethane-1-thione
CID 5397662

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea?
The IUPAC name of 1,1-dimethyl-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea (CID 57400675) is 1,1-dimethyl-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea.
What is the SMILES notation for 1,1-dimethyl-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea?
The canonical SMILES for 1,1-dimethyl-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea is CN(C)C(=S)N/N=C/c1cccc2ccccc12.
What is the InChIKey of 1,1-dimethyl-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea?
The InChIKey is KFJRWGIHXVYMEM-XNTDXEJSSA-N. The full InChI is InChI=1S/C14H15N3S/c1-17(2)14(18)16-15-10-12-8-5-7-11-6-3-4-9-13(11)12/h3-10H,1-2H3,(H,16,18)/b15-10+.
What are the key properties of 1,1-dimethyl-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea?
1,1-dimethyl-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea has a molecular weight of 257.36 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea is sourced from PubChem (CID 57400675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).