1-(4-propan-2-yloxyphenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea

C21H27N3OS — CID 100627186

IUPAC1-(4-propan-2-yloxyphenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
SMILESCC(C)Oc1ccc(NC(=S)NCc2ccc(N3CCCC3)cc2)cc1
InChIInChI=1S/C21H27N3OS/c1-16(2)25-20-11-7-18(8-12-20)23-21(26)22-15-17-5-9-19(10-6-17)24-13-3-4-14-24/h5-12,16H,3-4,13-15H2,1-2H3,(H2,22,23,26)
InChIKeyQAYLUJZKKIXJLI-UHFFFAOYSA-N
MW369.53 g/mol
LogP4.56
Rot. Bonds6

About 1-(4-propan-2-yloxyphenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea

1-(4-propan-2-yloxyphenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea (PubChem CID 100627186) has the molecular formula C21H27N3OS and a molecular weight of 369.53 g/mol. Its IUPAC name is 1-(4-propan-2-yloxyphenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(4-propan-2-yloxyphenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
PubChem CID100627186
Molecular FormulaC21H27N3OS
Molecular Weight369.53 g/mol
Exact Mass369.19
IUPAC Name1-(4-propan-2-yloxyphenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
SMILESCC(C)Oc1ccc(NC(=S)NCc2ccc(N3CCCC3)cc2)cc1
InChIInChI=1S/C21H27N3OS/c1-16(2)25-20-11-7-18(8-12-20)23-21(26)22-15-17-5-9-19(10-6-17)24-13-3-4-14-24/h5-12,16H,3-4,13-15H2,1-2H3,(H2,22,23,26)
InChIKeyQAYLUJZKKIXJLI-UHFFFAOYSA-N
XLogP4.56
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 125048125
1-(4-fluorophenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 100626443
1-(4-cyclopentyloxyphenyl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea
CID 100636414
1-(4-propan-2-yloxyphenyl)-3-(pyridin-4-ylmethyl)thiourea
CID 58752930
N,N-dimethyl-4-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzamide
CID 100624395
1-(1,3-benzodioxol-5-yl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea
CID 100635759
3-(4-piperidin-1-ylanilino)-N-(4-propan-2-yloxyphenyl)propanamide
CID 109040218
1-ethyl-3-[(4-propan-2-yloxyphenyl)methyl]thiourea
CID 43911227
methyl 2-chloro-5-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzoate
CID 100623885
1-[(2-chlorophenyl)methyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100606891
2-(N-methylsulfonyl-4-propan-2-yloxyanilino)-N-[(4-piperidin-1-ylphenyl)methyl]acetamide
CID 30272473
1-[(2-methylphenyl)methyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100590551

Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-yloxyphenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea?
The IUPAC name of 1-(4-propan-2-yloxyphenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea (CID 100627186) is 1-(4-propan-2-yloxyphenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea.
What is the SMILES notation for 1-(4-propan-2-yloxyphenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea?
The canonical SMILES for 1-(4-propan-2-yloxyphenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea is CC(C)Oc1ccc(NC(=S)NCc2ccc(N3CCCC3)cc2)cc1.
What is the InChIKey of 1-(4-propan-2-yloxyphenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea?
The InChIKey is QAYLUJZKKIXJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3OS/c1-16(2)25-20-11-7-18(8-12-20)23-21(26)22-15-17-5-9-19(10-6-17)24-13-3-4-14-24/h5-12,16H,3-4,13-15H2,1-2H3,(H2,22,23,26).
What are the key properties of 1-(4-propan-2-yloxyphenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea?
1-(4-propan-2-yloxyphenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea has a molecular weight of 369.53 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-yloxyphenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea is sourced from PubChem (CID 100627186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).