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

C22H29N3OS — CID 100726002

IUPAC1-(3-propan-2-yloxyphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
SMILESCC(C)Oc1cccc(NC(=S)N[C@H](C)c2ccc(N3CCCC3)cc2)c1
InChIInChI=1S/C22H29N3OS/c1-16(2)26-21-8-6-7-19(15-21)24-22(27)23-17(3)18-9-11-20(12-10-18)25-13-4-5-14-25/h6-12,15-17H,4-5,13-14H2,1-3H3,(H2,23,24,27)/t17-/m1/s1
InChIKeyTWTOGUYVSAIHFH-QGZVFWFLSA-N
MW383.56 g/mol
LogP5.12
Rot. Bonds6

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

1-(3-propan-2-yloxyphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea (PubChem CID 100726002) has the molecular formula C22H29N3OS and a molecular weight of 383.56 g/mol. Its IUPAC name is 1-(3-propan-2-yloxyphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(3-propan-2-yloxyphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
PubChem CID100726002
Molecular FormulaC22H29N3OS
Molecular Weight383.56 g/mol
Exact Mass383.20
IUPAC Name1-(3-propan-2-yloxyphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
SMILESCC(C)Oc1cccc(NC(=S)N[C@H](C)c2ccc(N3CCCC3)cc2)c1
InChIInChI=1S/C22H29N3OS/c1-16(2)26-21-8-6-7-19(15-21)24-22(27)23-17(3)18-9-11-20(12-10-18)25-13-4-5-14-25/h6-12,15-17H,4-5,13-14H2,1-3H3,(H2,23,24,27)/t17-/m1/s1
InChIKeyTWTOGUYVSAIHFH-QGZVFWFLSA-N
XLogP5.12
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.56
LogP ≤ 55.12
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-[1-(4-morpholin-4-ylphenyl)ethyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 133231041
1-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 133154865
1-[1-(4-piperidin-1-ylphenyl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 133155007
1-(3-chlorophenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100725093
1-phenyl-3-[1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 133216188
1-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100715096
1-pyridin-4-yl-3-[(1S)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100726295
1-(3,4-dimethoxyphenyl)-3-[(1S)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100725274
1-(3,4-difluorophenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100725680
1-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-[1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 133216249
1-(3,5-dimethylphenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 100714839
1-[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100764293

Frequently Asked Questions

What is the IUPAC name of 1-(3-propan-2-yloxyphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea?
The IUPAC name of 1-(3-propan-2-yloxyphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea (CID 100726002) is 1-(3-propan-2-yloxyphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea.
What is the SMILES notation for 1-(3-propan-2-yloxyphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea?
The canonical SMILES for 1-(3-propan-2-yloxyphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea is CC(C)Oc1cccc(NC(=S)N[C@H](C)c2ccc(N3CCCC3)cc2)c1.
What is the InChIKey of 1-(3-propan-2-yloxyphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea?
The InChIKey is TWTOGUYVSAIHFH-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H29N3OS/c1-16(2)26-21-8-6-7-19(15-21)24-22(27)23-17(3)18-9-11-20(12-10-18)25-13-4-5-14-25/h6-12,15-17H,4-5,13-14H2,1-3H3,(H2,23,24,27)/t17-/m1/s1.
What are the key properties of 1-(3-propan-2-yloxyphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea?
1-(3-propan-2-yloxyphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea has a molecular weight of 383.56 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-propan-2-yloxyphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea is sourced from PubChem (CID 100726002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).