1-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-3-propan-2-ylthiourea

C21H28N2OS — CID 23847644

IUPAC1-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-3-propan-2-ylthiourea
SMILESCCC(C)(C)c1ccc(Oc2ccc(NC(=S)NC(C)C)cc2)cc1
InChIInChI=1S/C21H28N2OS/c1-6-21(4,5)16-7-11-18(12-8-16)24-19-13-9-17(10-14-19)23-20(25)22-15(2)3/h7-15H,6H2,1-5H3,(H2,22,23,25)
InChIKeyZUGZTCABXUITCB-UHFFFAOYSA-N
MW356.54 g/mol
LogP5.86
Rot. Bonds6

About 1-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-3-propan-2-ylthiourea

1-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-3-propan-2-ylthiourea (PubChem CID 23847644) has the molecular formula C21H28N2OS and a molecular weight of 356.54 g/mol. Its IUPAC name is 1-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-3-propan-2-ylthiourea
PubChem CID23847644
Molecular FormulaC21H28N2OS
Molecular Weight356.54 g/mol
Exact Mass356.19
IUPAC Name1-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-3-propan-2-ylthiourea
SMILESCCC(C)(C)c1ccc(Oc2ccc(NC(=S)NC(C)C)cc2)cc1
InChIInChI=1S/C21H28N2OS/c1-6-21(4,5)16-7-11-18(12-8-16)24-19-13-9-17(10-14-19)23-20(25)22-15(2)3/h7-15H,6H2,1-5H3,(H2,22,23,25)
InChIKeyZUGZTCABXUITCB-UHFFFAOYSA-N
XLogP5.86
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.54
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]urea
CID 129255825
1-propan-2-yl-3-[4-(propan-2-ylcarbamothioylamino)phenyl]thiourea
CID 163289921
1-propan-2-yl-3-(4-propoxyphenyl)thiourea
CID 113345148
1-(4-methoxyphenyl)-3-propan-2-ylthiourea;sulfane
CID 159797828
1-[(2R)-butan-2-yl]-3-(4-phenoxyphenyl)thiourea
CID 7342646
1-[(2S)-butan-2-yl]-3-(4-phenoxyphenyl)thiourea
CID 7342647
(1R)-1-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]ethanol
CID 78944666
2-methyl-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]cyclopropane-1-carboxamide
CID 4868535
1-ethyl-3-(4-fluorophenyl)-1-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]thiourea
CID 34064297
1-(2-methylbutan-2-yl)-4-phenoxybenzene
CID 67473143
(1S)-1-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]ethanamine
CID 28537427
1-(4-aminophenyl)-3-propan-2-ylthiourea
CID 127512873

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-3-propan-2-ylthiourea?
The IUPAC name of 1-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-3-propan-2-ylthiourea (CID 23847644) is 1-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-3-propan-2-ylthiourea is CCC(C)(C)c1ccc(Oc2ccc(NC(=S)NC(C)C)cc2)cc1.
What is the InChIKey of 1-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-3-propan-2-ylthiourea?
The InChIKey is ZUGZTCABXUITCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2OS/c1-6-21(4,5)16-7-11-18(12-8-16)24-19-13-9-17(10-14-19)23-20(25)22-15(2)3/h7-15H,6H2,1-5H3,(H2,22,23,25).
What are the key properties of 1-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-3-propan-2-ylthiourea?
1-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-3-propan-2-ylthiourea has a molecular weight of 356.54 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-3-propan-2-ylthiourea is sourced from PubChem (CID 23847644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).