1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-phenylthiourea

C22H30N2OS — CID 15620960

IUPAC1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-phenylthiourea
SMILESCC(C)(C)c1cc(CNC(=S)Nc2ccccc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H30N2OS/c1-21(2,3)17-12-15(13-18(19(17)25)22(4,5)6)14-23-20(26)24-16-10-8-7-9-11-16/h7-13,25H,14H2,1-6H3,(H2,23,24,26)
InChIKeyFDINCDYSRJQMPI-UHFFFAOYSA-N
MW370.56 g/mol
LogP5.47
Rot. Bonds3

About 1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-phenylthiourea

1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-phenylthiourea (PubChem CID 15620960) has the molecular formula C22H30N2OS and a molecular weight of 370.56 g/mol. Its IUPAC name is 1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-phenylthiourea
PubChem CID15620960
Molecular FormulaC22H30N2OS
Molecular Weight370.56 g/mol
Exact Mass370.21
IUPAC Name1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-phenylthiourea
SMILESCC(C)(C)c1cc(CNC(=S)Nc2ccccc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C22H30N2OS/c1-21(2,3)17-12-15(13-18(19(17)25)22(4,5)6)14-23-20(26)24-16-10-8-7-9-11-16/h7-13,25H,14H2,1-6H3,(H2,23,24,26)
InChIKeyFDINCDYSRJQMPI-UHFFFAOYSA-N
XLogP5.47
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.56
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-(2-tert-butylphenyl)thiourea
CID 2333098
1-[(4-bromophenyl)methyl]-3-phenylthiourea
CID 19057847
1-phenyl-3-[[2,4,6-triethyl-3,5-bis[(phenylcarbamothioylamino)methyl]phenyl]methyl]thiourea
CID 122215413
1-benzyl-3-(3,5-difluoro-4-hydroxyphenyl)thiourea
CID 87654545
4-(4-anilinoanilino)-2,6-ditert-butylphenol
CID 14649918
1-phenyl-3-(1H-pyrazol-4-ylmethyl)thiourea
CID 116507746
1-benzyl-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]urea
CID 19960543
2,6-ditert-butyl-4-[(4-ethylanilino)methyl]phenol
CID 71376111
1-[2-(dimethylamino)-2-methylpropyl]-3-phenylthiourea
CID 115570600
(2S)-N-benzyl-3,3-dimethyl-2-(phenylcarbamothioylamino)butanamide
CID 102278044
1-phenyl-3-(pyridin-3-ylmethyl)thiourea
CID 804302
N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enamide
CID 21163605

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-phenylthiourea?
The IUPAC name of 1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-phenylthiourea (CID 15620960) is 1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-phenylthiourea.
What is the SMILES notation for 1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-phenylthiourea?
The canonical SMILES for 1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-phenylthiourea is CC(C)(C)c1cc(CNC(=S)Nc2ccccc2)cc(C(C)(C)C)c1O.
What is the InChIKey of 1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-phenylthiourea?
The InChIKey is FDINCDYSRJQMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2OS/c1-21(2,3)17-12-15(13-18(19(17)25)22(4,5)6)14-23-20(26)24-16-10-8-7-9-11-16/h7-13,25H,14H2,1-6H3,(H2,23,24,26).
What are the key properties of 1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-phenylthiourea?
1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-phenylthiourea has a molecular weight of 370.56 g/mol, XLogP of 5.47, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-phenylthiourea is sourced from PubChem (CID 15620960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).