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

C16H19N3OS — CID 135445527

IUPAC1-tert-butyl-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea
SMILESCC(C)(C)NC(=S)N/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C16H19N3OS/c1-16(2,3)18-15(21)19-17-10-13-12-7-5-4-6-11(12)8-9-14(13)20/h4-10,20H,1-3H3,(H2,18,19,21)/b17-10+
InChIKeyXQCCORWBEMCFPT-LICLKQGHSA-N
MW301.42 g/mol
LogP3.14
Rot. Bonds2

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

1-tert-butyl-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea (PubChem CID 135445527) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is 1-tert-butyl-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea
PubChem CID135445527
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name1-tert-butyl-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea
SMILESCC(C)(C)NC(=S)N/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C16H19N3OS/c1-16(2,3)18-15(21)19-17-10-13-12-7-5-4-6-11(12)8-9-14(13)20/h4-10,20H,1-3H3,(H2,18,19,21)/b17-10+
InChIKeyXQCCORWBEMCFPT-LICLKQGHSA-N
XLogP3.14
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
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': '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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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea?
The IUPAC name of 1-tert-butyl-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea (CID 135445527) is 1-tert-butyl-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea?
The canonical SMILES for 1-tert-butyl-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea is CC(C)(C)NC(=S)N/N=C/c1c(O)ccc2ccccc12.
What is the InChIKey of 1-tert-butyl-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea?
The InChIKey is XQCCORWBEMCFPT-LICLKQGHSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-16(2,3)18-15(21)19-17-10-13-12-7-5-4-6-11(12)8-9-14(13)20/h4-10,20H,1-3H3,(H2,18,19,21)/b17-10+.
What are the key properties of 1-tert-butyl-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea?
1-tert-butyl-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea has a molecular weight of 301.42 g/mol, XLogP of 3.14, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]thiourea is sourced from PubChem (CID 135445527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).