3-(3-chloro-2-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea

C20H26ClN3OS2 — CID 4059827

IUPAC3-(3-chloro-2-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCc1c(Cl)cccc1NC(=S)N(CCCN1CCOCC1)Cc1cccs1
InChIInChI=1S/C20H26ClN3OS2/c1-16-18(21)6-2-7-19(16)22-20(26)24(15-17-5-3-14-27-17)9-4-8-23-10-12-25-13-11-23/h2-3,5-7,14H,4,8-13,15H2,1H3,(H,22,26)
InChIKeyHAFPAPPCAQUJJB-UHFFFAOYSA-N
MW424.04 g/mol
LogP4.63
Rot. Bonds7

About 3-(3-chloro-2-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea

3-(3-chloro-2-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 4059827) has the molecular formula C20H26ClN3OS2 and a molecular weight of 424.04 g/mol. Its IUPAC name is 3-(3-chloro-2-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(3-chloro-2-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
PubChem CID4059827
Molecular FormulaC20H26ClN3OS2
Molecular Weight424.04 g/mol
Exact Mass423.12
IUPAC Name3-(3-chloro-2-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCc1c(Cl)cccc1NC(=S)N(CCCN1CCOCC1)Cc1cccs1
InChIInChI=1S/C20H26ClN3OS2/c1-16-18(21)6-2-7-19(16)22-20(26)24(15-17-5-3-14-27-17)9-4-8-23-10-12-25-13-11-23/h2-3,5-7,14H,4,8-13,15H2,1H3,(H,22,26)
InChIKeyHAFPAPPCAQUJJB-UHFFFAOYSA-N
XLogP4.63
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.04
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 3-(3-chloro-2-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea (CID 4059827) is 3-(3-chloro-2-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 3-(3-chloro-2-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 3-(3-chloro-2-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea is Cc1c(Cl)cccc1NC(=S)N(CCCN1CCOCC1)Cc1cccs1.
What is the InChIKey of 3-(3-chloro-2-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is HAFPAPPCAQUJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3OS2/c1-16-18(21)6-2-7-19(16)22-20(26)24(15-17-5-3-14-27-17)9-4-8-23-10-12-25-13-11-23/h2-3,5-7,14H,4,8-13,15H2,1H3,(H,22,26).
What are the key properties of 3-(3-chloro-2-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea?
3-(3-chloro-2-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 424.04 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 4059827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).