1-(4-prop-2-enoxyphenyl)-3-(1H-pyrrol-2-ylmethyl)thiourea

C15H17N3OS — CID 58752936

IUPAC1-(4-prop-2-enoxyphenyl)-3-(1H-pyrrol-2-ylmethyl)thiourea
SMILESC=CCOc1ccc(NC(=S)NCc2ccc[nH]2)cc1
InChIInChI=1S/C15H17N3OS/c1-2-10-19-14-7-5-12(6-8-14)18-15(20)17-11-13-4-3-9-16-13/h2-9,16H,1,10-11H2,(H2,17,18,20)
InChIKeyJBCUPWDAGGWLPT-UHFFFAOYSA-N
MW287.39 g/mol
LogP3.07
Rot. Bonds6

About 1-(4-prop-2-enoxyphenyl)-3-(1H-pyrrol-2-ylmethyl)thiourea

1-(4-prop-2-enoxyphenyl)-3-(1H-pyrrol-2-ylmethyl)thiourea (PubChem CID 58752936) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is 1-(4-prop-2-enoxyphenyl)-3-(1H-pyrrol-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(4-prop-2-enoxyphenyl)-3-(1H-pyrrol-2-ylmethyl)thiourea
PubChem CID58752936
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name1-(4-prop-2-enoxyphenyl)-3-(1H-pyrrol-2-ylmethyl)thiourea
SMILESC=CCOc1ccc(NC(=S)NCc2ccc[nH]2)cc1
InChIInChI=1S/C15H17N3OS/c1-2-10-19-14-7-5-12(6-8-14)18-15(20)17-11-13-4-3-9-16-13/h2-9,16H,1,10-11H2,(H2,17,18,20)
InChIKeyJBCUPWDAGGWLPT-UHFFFAOYSA-N
XLogP3.07
TPSA49.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-fluorophenyl)methyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 100763759
1-(2-methoxyethyl)-3-(4-prop-2-enoxyphenyl)thiourea
CID 100584082
1-cyclopentyl-3-(4-prop-2-enoxyphenyl)thiourea
CID 100582894
1-prop-2-enyl-3-[4-[4-(prop-2-enylcarbamothioylamino)phenoxy]phenyl]thiourea
CID 8620453
1-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 100710191
1-(3-prop-2-enoxyphenyl)-3-(pyridin-4-ylmethyl)thiourea
CID 100596497
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 100758708
1-(2-cyclohexylsulfanylethyl)-3-(4-prop-2-enoxyphenyl)thiourea
CID 100603032
1-[4-(2-methoxyethoxy)phenyl]-3-prop-2-enylthiourea
CID 26169463
1-[1-(4-fluorophenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 133215356
1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 100697010
1-[(3-methylphenyl)methyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100628390

Frequently Asked Questions

What is the IUPAC name of 1-(4-prop-2-enoxyphenyl)-3-(1H-pyrrol-2-ylmethyl)thiourea?
The IUPAC name of 1-(4-prop-2-enoxyphenyl)-3-(1H-pyrrol-2-ylmethyl)thiourea (CID 58752936) is 1-(4-prop-2-enoxyphenyl)-3-(1H-pyrrol-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(4-prop-2-enoxyphenyl)-3-(1H-pyrrol-2-ylmethyl)thiourea?
The canonical SMILES for 1-(4-prop-2-enoxyphenyl)-3-(1H-pyrrol-2-ylmethyl)thiourea is C=CCOc1ccc(NC(=S)NCc2ccc[nH]2)cc1.
What is the InChIKey of 1-(4-prop-2-enoxyphenyl)-3-(1H-pyrrol-2-ylmethyl)thiourea?
The InChIKey is JBCUPWDAGGWLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS/c1-2-10-19-14-7-5-12(6-8-14)18-15(20)17-11-13-4-3-9-16-13/h2-9,16H,1,10-11H2,(H2,17,18,20).
What are the key properties of 1-(4-prop-2-enoxyphenyl)-3-(1H-pyrrol-2-ylmethyl)thiourea?
1-(4-prop-2-enoxyphenyl)-3-(1H-pyrrol-2-ylmethyl)thiourea has a molecular weight of 287.39 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-prop-2-enoxyphenyl)-3-(1H-pyrrol-2-ylmethyl)thiourea is sourced from PubChem (CID 58752936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).