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

C16H19N3OS — CID 4537593

IUPAC1-butyl-3-[(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea
SMILESCCCCNC(=S)NN=Cc1c(O)ccc2ccccc12
InChIInChI=1S/C16H19N3OS/c1-2-3-10-17-16(21)19-18-11-14-13-7-5-4-6-12(13)8-9-15(14)20/h4-9,11,20H,2-3,10H2,1H3,(H2,17,19,21)
InChIKeyCPGHRFLBJOCBCM-UHFFFAOYSA-N
MW301.42 g/mol
LogP3.14
Rot. Bonds5

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

1-butyl-3-[(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea (PubChem CID 4537593) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is 1-butyl-3-[(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-butyl-3-[(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea
PubChem CID4537593
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name1-butyl-3-[(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea
SMILESCCCCNC(=S)NN=Cc1c(O)ccc2ccccc12
InChIInChI=1S/C16H19N3OS/c1-2-3-10-17-16(21)19-18-11-14-13-7-5-4-6-12(13)8-9-15(14)20/h4-9,11,20H,2-3,10H2,1H3,(H2,17,19,21)
InChIKeyCPGHRFLBJOCBCM-UHFFFAOYSA-N
XLogP3.14
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

N-[(2-hydroxynaphthalen-1-yl)methylideneamino]dodecanamide
CID 5068789
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]undecanamide
CID 135738478
1-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-phenylthiourea
CID 932713
N,N'-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]hexanediamide
CID 135616078
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
CID 172961658
N,N'-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanediamide
CID 135615439
1-hexadecyl-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea
CID 136759286
1-[(2-hydroxyphenyl)methylideneamino]-3-octadecylthiourea
CID 3419652
N,N'-bis[(2-hydroxynaphthalen-1-yl)methylideneamino]heptanediamide
CID 3500050
1-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 3729983
1,3-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea
CID 135533440
1,3-bis[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea
CID 136829549

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea?
The IUPAC name of 1-butyl-3-[(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea (CID 4537593) is 1-butyl-3-[(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea.
What is the SMILES notation for 1-butyl-3-[(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea?
The canonical SMILES for 1-butyl-3-[(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea is CCCCNC(=S)NN=Cc1c(O)ccc2ccccc12.
What is the InChIKey of 1-butyl-3-[(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea?
The InChIKey is CPGHRFLBJOCBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-2-3-10-17-16(21)19-18-11-14-13-7-5-4-6-12(13)8-9-15(14)20/h4-9,11,20H,2-3,10H2,1H3,(H2,17,19,21).
What are the key properties of 1-butyl-3-[(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea?
1-butyl-3-[(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea has a molecular weight of 301.42 g/mol, XLogP of 3.14, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea is sourced from PubChem (CID 4537593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).