3-(4-chloro-2-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea

C19H22ClN3O2S — CID 17369615

IUPAC3-(4-chloro-2-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
SMILESCOc1cc(Cl)ccc1NC(=S)N(Cc1ccccn1)CC1CCCO1
InChIInChI=1S/C19H22ClN3O2S/c1-24-18-11-14(20)7-8-17(18)22-19(26)23(13-16-6-4-10-25-16)12-15-5-2-3-9-21-15/h2-3,5,7-9,11,16H,4,6,10,12-13H2,1H3,(H,22,26)
InChIKeyTXTPGHZHKBMZKG-UHFFFAOYSA-N
MW391.92 g/mol
LogP4.12
Rot. Bonds6

About 3-(4-chloro-2-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea

3-(4-chloro-2-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea (PubChem CID 17369615) has the molecular formula C19H22ClN3O2S and a molecular weight of 391.92 g/mol. Its IUPAC name is 3-(4-chloro-2-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(4-chloro-2-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
PubChem CID17369615
Molecular FormulaC19H22ClN3O2S
Molecular Weight391.92 g/mol
Exact Mass391.11
IUPAC Name3-(4-chloro-2-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
SMILESCOc1cc(Cl)ccc1NC(=S)N(Cc1ccccn1)CC1CCCO1
InChIInChI=1S/C19H22ClN3O2S/c1-24-18-11-14(20)7-8-17(18)22-19(26)23(13-16-6-4-10-25-16)12-15-5-2-3-9-21-15/h2-3,5,7-9,11,16H,4,6,10,12-13H2,1H3,(H,22,26)
InChIKeyTXTPGHZHKBMZKG-UHFFFAOYSA-N
XLogP4.12
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.92
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chloro-2-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-4-ylmethyl)thiourea
CID 17369616
3-(4-chloro-2-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)thiourea
CID 40608397
3-(4-chloro-3-methylphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
CID 17387841
3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
CID 5046836
3-(4-chloro-2-methoxyphenyl)-1-cyclopropyl-1-(pyridin-2-ylmethyl)thiourea
CID 17382595
3-(4-chloro-2-methoxyphenyl)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40612979
3-(2,4-dichlorophenyl)-1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 42996167
1-benzyl-3-(5-chloro-2-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea
CID 19630754
1-[(2,3-dimethoxyphenyl)methyl]-3-(2-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40603116
3-(2-ethoxyphenyl)-1-(oxolan-2-ylmethyl)-1-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 4053042
3-[2-(3,4-diethoxyphenyl)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-(pyridin-2-ylmethyl)thiourea
CID 28702420
3-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea
CID 17369668

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea?
The IUPAC name of 3-(4-chloro-2-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea (CID 17369615) is 3-(4-chloro-2-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea.
What is the SMILES notation for 3-(4-chloro-2-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea?
The canonical SMILES for 3-(4-chloro-2-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea is COc1cc(Cl)ccc1NC(=S)N(Cc1ccccn1)CC1CCCO1.
What is the InChIKey of 3-(4-chloro-2-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea?
The InChIKey is TXTPGHZHKBMZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O2S/c1-24-18-11-14(20)7-8-17(18)22-19(26)23(13-16-6-4-10-25-16)12-15-5-2-3-9-21-15/h2-3,5,7-9,11,16H,4,6,10,12-13H2,1H3,(H,22,26).
What are the key properties of 3-(4-chloro-2-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea?
3-(4-chloro-2-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea has a molecular weight of 391.92 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-2-ylmethyl)thiourea is sourced from PubChem (CID 17369615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).