1-(5-chloro-2-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]thiourea

C19H22ClN3OS — CID 53489200

IUPAC1-(5-chloro-2-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]thiourea
SMILESCOc1ccc(Cl)cc1NC(=S)Nc1cccc(CN2CCCC2)c1
InChIInChI=1S/C19H22ClN3OS/c1-24-18-8-7-15(20)12-17(18)22-19(25)21-16-6-4-5-14(11-16)13-23-9-2-3-10-23/h4-8,11-12H,2-3,9-10,13H2,1H3,(H2,21,22,25)
InChIKeyYEMZEWYJMKJBQR-UHFFFAOYSA-N
MW375.93 g/mol
LogP4.75
Rot. Bonds5

About 1-(5-chloro-2-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]thiourea

1-(5-chloro-2-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]thiourea (PubChem CID 53489200) has the molecular formula C19H22ClN3OS and a molecular weight of 375.93 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]thiourea
PubChem CID53489200
Molecular FormulaC19H22ClN3OS
Molecular Weight375.93 g/mol
Exact Mass375.12
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]thiourea
SMILESCOc1ccc(Cl)cc1NC(=S)Nc1cccc(CN2CCCC2)c1
InChIInChI=1S/C19H22ClN3OS/c1-24-18-8-7-15(20)12-17(18)22-19(25)21-16-6-4-5-14(11-16)13-23-9-2-3-10-23/h4-8,11-12H,2-3,9-10,13H2,1H3,(H2,21,22,25)
InChIKeyYEMZEWYJMKJBQR-UHFFFAOYSA-N
XLogP4.75
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.93
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluoro-4-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]thiourea
CID 53488476
1-(5-chloro-2-methoxyphenyl)-3-(3,5-dichlorophenyl)thiourea
CID 5197935
N-(5-chloro-2-methoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316382
1-(3-chlorophenyl)-3-(2-methoxyphenyl)thiourea
CID 976876
1-(5-chloro-2-methoxyphenyl)-3-(4-chloro-3-methylphenyl)thiourea
CID 53489208
N-(5-chloro-2-methoxyphenyl)-3-[(4-ethylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43921508
N-(5-chloro-2-methoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316670
1-(5-chloro-2-phenoxyphenyl)-3-(3-methoxyphenyl)thiourea
CID 1290351
3-(3-bromo-4-methoxyphenyl)-N-[3-(piperidin-1-ylmethyl)phenyl]propanamide
CID 34453729
1-(5-chloro-2-methoxyphenyl)-3-[(4-chlorophenyl)methyl]thiourea
CID 17297940
N-(5-chloro-2-methylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316911
1-(5-chloro-2-methoxyphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
CID 2211279

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]thiourea?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]thiourea (CID 53489200) is 1-(5-chloro-2-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]thiourea.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]thiourea?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]thiourea is COc1ccc(Cl)cc1NC(=S)Nc1cccc(CN2CCCC2)c1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]thiourea?
The InChIKey is YEMZEWYJMKJBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3OS/c1-24-18-8-7-15(20)12-17(18)22-19(25)21-16-6-4-5-14(11-16)13-23-9-2-3-10-23/h4-8,11-12H,2-3,9-10,13H2,1H3,(H2,21,22,25).
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]thiourea?
1-(5-chloro-2-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]thiourea has a molecular weight of 375.93 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]thiourea is sourced from PubChem (CID 53489200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).