1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-prop-2-enylthiourea

C15H15N3OS — CID 135615739

IUPAC1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C15H15N3OS/c1-2-9-16-15(20)18-17-10-13-12-6-4-3-5-11(12)7-8-14(13)19/h2-8,10,19H,1,9H2,(H2,16,18,20)/b17-10+
InChIKeyPVVHNGOWSLVKII-LICLKQGHSA-N
MW285.37 g/mol
LogP2.53
Rot. Bonds4

About 1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-prop-2-enylthiourea

1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-prop-2-enylthiourea (PubChem CID 135615739) has the molecular formula C15H15N3OS and a molecular weight of 285.37 g/mol. Its IUPAC name is 1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-prop-2-enylthiourea
PubChem CID135615739
Molecular FormulaC15H15N3OS
Molecular Weight285.37 g/mol
Exact Mass285.09
IUPAC Name1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C15H15N3OS/c1-2-9-16-15(20)18-17-10-13-12-6-4-3-5-11(12)7-8-14(13)19/h2-8,10,19H,1,9H2,(H2,16,18,20)/b17-10+
InChIKeyPVVHNGOWSLVKII-LICLKQGHSA-N
XLogP2.53
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.53
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': 'isolated_alkene', '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-Hydroxy-1-naphthaldehyde N-ethylthiosemicarbazone
CID 135493221
(E)-2-((2-Hydroxynaphthalen-1-yl)methylene)-N,N-dimethylhydrazine-1-carbothioamide
CID 135482104
N-[[(Z)-(2-oxonaphthalen-1-ylidene)methyl]amino]formamide
CID 135676247
1-[(4-Methylthiosemicarbazono)methyl]-2-naphthol
CID 135506505
1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1-methylthiourea
CID 135546592
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
1-(1-benzylpiperidin-4-yl)-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea
CID 145420209
1-tert-butyl-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea
CID 135445527
[(2-Oxonaphthalen-1-ylidene)methylamino]urea
CID 135606556

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-prop-2-enylthiourea (CID 135615739) is 1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-prop-2-enylthiourea is C=CCNC(=S)N/N=C/c1c(O)ccc2ccccc12.
What is the InChIKey of 1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-prop-2-enylthiourea?
The InChIKey is PVVHNGOWSLVKII-LICLKQGHSA-N. The full InChI is InChI=1S/C15H15N3OS/c1-2-9-16-15(20)18-17-10-13-12-6-4-3-5-11(12)7-8-14(13)19/h2-8,10,19H,1,9H2,(H2,16,18,20)/b17-10+.
What are the key properties of 1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-prop-2-enylthiourea?
1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-prop-2-enylthiourea has a molecular weight of 285.37 g/mol, XLogP of 2.53, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-prop-2-enylthiourea is sourced from PubChem (CID 135615739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).