1-(4-methoxyphenyl)-3-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea

C20H26N3OS+ — CID 8562833

IUPAC1-(4-methoxyphenyl)-3-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea
SMILESCOc1ccc(NC(=S)NCc2ccccc2C[NH+]2CCCC2)cc1
InChIInChI=1S/C20H25N3OS/c1-24-19-10-8-18(9-11-19)22-20(25)21-14-16-6-2-3-7-17(16)15-23-12-4-5-13-23/h2-3,6-11H,4-5,12-15H2,1H3,(H2,21,22,25)/p+1
InChIKeyIJVXFNRXMFCZBT-UHFFFAOYSA-O
MW356.52 g/mol
LogP2.36
Rot. Bonds6

About 1-(4-methoxyphenyl)-3-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea

1-(4-methoxyphenyl)-3-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea (PubChem CID 8562833) has the molecular formula C20H26N3OS+ and a molecular weight of 356.52 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea
PubChem CID8562833
Molecular FormulaC20H26N3OS+
Molecular Weight356.52 g/mol
Exact Mass356.18
IUPAC Name1-(4-methoxyphenyl)-3-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea
SMILESCOc1ccc(NC(=S)NCc2ccccc2C[NH+]2CCCC2)cc1
InChIInChI=1S/C20H25N3OS/c1-24-19-10-8-18(9-11-19)22-20(25)21-14-16-6-2-3-7-17(16)15-23-12-4-5-13-23/h2-3,6-11H,4-5,12-15H2,1H3,(H2,21,22,25)/p+1
InChIKeyIJVXFNRXMFCZBT-UHFFFAOYSA-O
XLogP2.36
TPSA37.73 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.52
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 8562925
1-[4-(difluoromethoxy)phenyl]-3-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea
CID 8562880
1-(4-methoxyphenyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]thiourea
CID 8599945
1-(2-fluorophenyl)-3-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea
CID 8500283
3-methoxy-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]naphthalene-2-carboxamide
CID 9142487
1-[(4-fluorophenyl)methyl]-3-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea
CID 8500314
3-methoxy-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
CID 9142461
1-[(2-methoxyphenyl)methyl]-3-(4-methylphenyl)thiourea
CID 3836543
1-(3-methylphenyl)-3-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]thiourea
CID 8599954
1-(4-methoxyphenyl)-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
CID 43077091
1-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methoxyphenyl)thiourea
CID 2440649
1-[(4-methoxyphenyl)methyl]-3-(phenylcarbamothioylamino)thiourea
CID 8618425

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea?
The IUPAC name of 1-(4-methoxyphenyl)-3-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea (CID 8562833) is 1-(4-methoxyphenyl)-3-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea is COc1ccc(NC(=S)NCc2ccccc2C[NH+]2CCCC2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea?
The InChIKey is IJVXFNRXMFCZBT-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H25N3OS/c1-24-19-10-8-18(9-11-19)22-20(25)21-14-16-6-2-3-7-17(16)15-23-12-4-5-13-23/h2-3,6-11H,4-5,12-15H2,1H3,(H2,21,22,25)/p+1.
What are the key properties of 1-(4-methoxyphenyl)-3-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea?
1-(4-methoxyphenyl)-3-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea has a molecular weight of 356.52 g/mol, XLogP of 2.36, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]thiourea is sourced from PubChem (CID 8562833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).