1-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)thiourea

C19H17N3OS — CID 3729983

IUPAC1-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)NN=Cc2c(O)ccc3ccccc23)c1
InChIInChI=1S/C19H17N3OS/c1-13-5-4-7-15(11-13)21-19(24)22-20-12-17-16-8-3-2-6-14(16)9-10-18(17)23/h2-12,23H,1H3,(H2,21,22,24)
InChIKeyCSEFMPIFXDGPGZ-UHFFFAOYSA-N
MW335.43 g/mol
LogP4.17
Rot. Bonds3

About 1-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)thiourea

1-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)thiourea (PubChem CID 3729983) has the molecular formula C19H17N3OS and a molecular weight of 335.43 g/mol. Its IUPAC name is 1-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)thiourea
PubChem CID3729983
Molecular FormulaC19H17N3OS
Molecular Weight335.43 g/mol
Exact Mass335.11
IUPAC Name1-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)NN=Cc2c(O)ccc3ccccc23)c1
InChIInChI=1S/C19H17N3OS/c1-13-5-4-7-15(11-13)21-19(24)22-20-12-17-16-8-3-2-6-14(16)9-10-18(17)23/h2-12,23H,1H3,(H2,21,22,24)
InChIKeyCSEFMPIFXDGPGZ-UHFFFAOYSA-N
XLogP4.17
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 54.17
H-Bond Donors ≤ 53
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

1-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-phenylthiourea
CID 932713
1-[(2-methoxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 693364
1-(3-chloro-2-methylphenyl)-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea
CID 135702151
1-(3-methylphenyl)-3-[(E)-quinolin-2-ylmethylideneamino]thiourea
CID 46206773
3-acetamido-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]benzamide
CID 135684551
1-butyl-3-[(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea
CID 4537593
N'-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-N-(4-methylphenyl)oxamide
CID 136739213
1-[(E)-(2-bromophenyl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 45054455
N-(3,4-dimethylphenyl)-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanediamide
CID 135614936
N'-[(2-hydroxynaphthalen-1-yl)methylideneamino]-N-(3-methoxyphenyl)oxamide
CID 4584906
N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-N-(3-methoxyphenyl)oxamide
CID 135606654
N-[2-[(2E)-2-[(2-hydroxynaphthalen-1-yl)methylidene]hydrazinyl]-2-oxoethyl]-3-methylbenzamide
CID 135616123

Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)thiourea (CID 3729983) is 1-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)thiourea is Cc1cccc(NC(=S)NN=Cc2c(O)ccc3ccccc23)c1.
What is the InChIKey of 1-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)thiourea?
The InChIKey is CSEFMPIFXDGPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3OS/c1-13-5-4-7-15(11-13)21-19(24)22-20-12-17-16-8-3-2-6-14(16)9-10-18(17)23/h2-12,23H,1H3,(H2,21,22,24).
What are the key properties of 1-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)thiourea?
1-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)thiourea has a molecular weight of 335.43 g/mol, XLogP of 4.17, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 3729983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).