1-tert-butyl-3-(3-propan-2-yloxyphenyl)thiourea

C14H22N2OS — CID 100582169

IUPAC1-tert-butyl-3-(3-propan-2-yloxyphenyl)thiourea
SMILESCC(C)Oc1cccc(NC(=S)NC(C)(C)C)c1
InChIInChI=1S/C14H22N2OS/c1-10(2)17-12-8-6-7-11(9-12)15-13(18)16-14(3,4)5/h6-10H,1-5H3,(H2,15,16,18)
InChIKeyTVHNBOYAZSIOIC-UHFFFAOYSA-N
MW266.41 g/mol
LogP3.56
Rot. Bonds3

About 1-tert-butyl-3-(3-propan-2-yloxyphenyl)thiourea

1-tert-butyl-3-(3-propan-2-yloxyphenyl)thiourea (PubChem CID 100582169) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is 1-tert-butyl-3-(3-propan-2-yloxyphenyl)thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-(3-propan-2-yloxyphenyl)thiourea
PubChem CID100582169
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC Name1-tert-butyl-3-(3-propan-2-yloxyphenyl)thiourea
SMILESCC(C)Oc1cccc(NC(=S)NC(C)(C)C)c1
InChIInChI=1S/C14H22N2OS/c1-10(2)17-12-8-6-7-11(9-12)15-13(18)16-14(3,4)5/h6-10H,1-5H3,(H2,15,16,18)
InChIKeyTVHNBOYAZSIOIC-UHFFFAOYSA-N
XLogP3.56
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 53.56
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

N-[(3-propan-2-yloxyphenyl)carbamothioyl]acetamide
CID 17154871
1-pentan-2-yl-3-(3-propan-2-yloxyphenyl)thiourea
CID 133174482
1-[(4-fluorophenyl)methyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 100635319
1-(3-propan-2-yloxyphenyl)-3-[3-(4-propan-2-yloxyphenyl)propyl]thiourea
CID 100681927
methyl 3-[(3-propan-2-yloxyphenyl)carbamothioylcarbamoyl]benzoate
CID 17175732
1-[(1R)-1-phenylpropyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 100649697
1-[(S)-(4-methylphenyl)-phenylmethyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 100661240
4-propan-2-yloxy-N-(3-propan-2-yloxyphenyl)benzamide
CID 17154760
1-(3-propan-2-yloxyphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100726002
1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 100747030
1-(3-propan-2-yloxyphenyl)-3-(pyridin-2-ylmethyl)thiourea
CID 100595465
2-(4-chlorophenyl)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]acetamide
CID 17154881

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(3-propan-2-yloxyphenyl)thiourea?
The IUPAC name of 1-tert-butyl-3-(3-propan-2-yloxyphenyl)thiourea (CID 100582169) is 1-tert-butyl-3-(3-propan-2-yloxyphenyl)thiourea.
What is the SMILES notation for 1-tert-butyl-3-(3-propan-2-yloxyphenyl)thiourea?
The canonical SMILES for 1-tert-butyl-3-(3-propan-2-yloxyphenyl)thiourea is CC(C)Oc1cccc(NC(=S)NC(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-3-(3-propan-2-yloxyphenyl)thiourea?
The InChIKey is TVHNBOYAZSIOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-10(2)17-12-8-6-7-11(9-12)15-13(18)16-14(3,4)5/h6-10H,1-5H3,(H2,15,16,18).
What are the key properties of 1-tert-butyl-3-(3-propan-2-yloxyphenyl)thiourea?
1-tert-butyl-3-(3-propan-2-yloxyphenyl)thiourea has a molecular weight of 266.41 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(3-propan-2-yloxyphenyl)thiourea is sourced from PubChem (CID 100582169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).