1-tert-butyl-3-[(4-hydroxyphenyl)methylideneamino]thiourea

C12H17N3OS — CID 2725308

IUPAC1-tert-butyl-3-[(4-hydroxyphenyl)methylideneamino]thiourea
SMILESCC(C)(C)NC(=S)NN=Cc1ccc(O)cc1
InChIInChI=1S/C12H17N3OS/c1-12(2,3)14-11(17)15-13-8-9-4-6-10(16)7-5-9/h4-8,16H,1-3H3,(H2,14,15,17)
InChIKeyUBOCZTAQJPHFDS-UHFFFAOYSA-N
MW251.36 g/mol
LogP1.99
Rot. Bonds2

About 1-tert-butyl-3-[(4-hydroxyphenyl)methylideneamino]thiourea

1-tert-butyl-3-[(4-hydroxyphenyl)methylideneamino]thiourea (PubChem CID 2725308) has the molecular formula C12H17N3OS and a molecular weight of 251.36 g/mol. Its IUPAC name is 1-tert-butyl-3-[(4-hydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[(4-hydroxyphenyl)methylideneamino]thiourea
PubChem CID2725308
Molecular FormulaC12H17N3OS
Molecular Weight251.36 g/mol
Exact Mass251.11
IUPAC Name1-tert-butyl-3-[(4-hydroxyphenyl)methylideneamino]thiourea
SMILESCC(C)(C)NC(=S)NN=Cc1ccc(O)cc1
InChIInChI=1S/C12H17N3OS/c1-12(2,3)14-11(17)15-13-8-9-4-6-10(16)7-5-9/h4-8,16H,1-3H3,(H2,14,15,17)
InChIKeyUBOCZTAQJPHFDS-UHFFFAOYSA-N
XLogP1.99
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.36
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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-tert-butyl-N'-[(E)-(4-hydroxyphenyl)methylideneamino]oxamide
CID 135558983
1-tert-butyl-3-[(E)-(3,4-difluorophenyl)methylideneamino]thiourea
CID 131990815
1-[(4-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 916423
[(4-hydroxyphenyl)methylideneamino]carbamodithioic acid
CID 716613
N-[4-[(E)-[(4-hydroxyphenyl)carbamothioylhydrazinylidene]methyl]phenyl]acetamide
CID 143848723
1-[(4-tert-butylphenyl)methylideneamino]-3-methylthiourea
CID 3672540
1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(4-methylpiperazin-1-yl)thiourea
CID 170856482
1-[(E)-benzylideneamino]-3-(2-methylbutan-2-yl)thiourea
CID 131990785
1-tert-butyl-3-[2-(tert-butylcarbamothioylhydrazinylidene)ethylideneamino]thiourea
CID 2725287
1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 135784660
1-[(Z)-(4-hydroxyphenyl)methylideneamino]-3-[(E)-(4-hydroxyphenyl)methylideneamino]urea
CID 135408538
1-[(3-bromo-2-hydroxy-5-methylphenyl)methylideneamino]-3-tert-butylthiourea
CID 2798126

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(4-hydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-tert-butyl-3-[(4-hydroxyphenyl)methylideneamino]thiourea (CID 2725308) is 1-tert-butyl-3-[(4-hydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[(4-hydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-tert-butyl-3-[(4-hydroxyphenyl)methylideneamino]thiourea is CC(C)(C)NC(=S)NN=Cc1ccc(O)cc1.
What is the InChIKey of 1-tert-butyl-3-[(4-hydroxyphenyl)methylideneamino]thiourea?
The InChIKey is UBOCZTAQJPHFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-12(2,3)14-11(17)15-13-8-9-4-6-10(16)7-5-9/h4-8,16H,1-3H3,(H2,14,15,17).
What are the key properties of 1-tert-butyl-3-[(4-hydroxyphenyl)methylideneamino]thiourea?
1-tert-butyl-3-[(4-hydroxyphenyl)methylideneamino]thiourea has a molecular weight of 251.36 g/mol, XLogP of 1.99, 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-[(4-hydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 2725308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).