3-(2-chloro-5-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea

C21H28ClN3O3S — CID 4116815

IUPAC3-(2-chloro-5-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
SMILESCOc1ccc(Cl)c(NC(=S)N(CCCN2CCOCC2)Cc2ccc(C)o2)c1
InChIInChI=1S/C21H28ClN3O3S/c1-16-4-5-18(28-16)15-25(9-3-8-24-10-12-27-13-11-24)21(29)23-20-14-17(26-2)6-7-19(20)22/h4-7,14H,3,8-13,15H2,1-2H3,(H,23,29)
InChIKeyGCVVJZQWILBEKW-UHFFFAOYSA-N
MW437.99 g/mol
LogP4.17
Rot. Bonds8

About 3-(2-chloro-5-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea

3-(2-chloro-5-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 4116815) has the molecular formula C21H28ClN3O3S and a molecular weight of 437.99 g/mol. Its IUPAC name is 3-(2-chloro-5-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name3-(2-chloro-5-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
PubChem CID4116815
Molecular FormulaC21H28ClN3O3S
Molecular Weight437.99 g/mol
Exact Mass437.15
IUPAC Name3-(2-chloro-5-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
SMILESCOc1ccc(Cl)c(NC(=S)N(CCCN2CCOCC2)Cc2ccc(C)o2)c1
InChIInChI=1S/C21H28ClN3O3S/c1-16-4-5-18(28-16)15-25(9-3-8-24-10-12-27-13-11-24)21(29)23-20-14-17(26-2)6-7-19(20)22/h4-7,14H,3,8-13,15H2,1-2H3,(H,23,29)
InChIKeyGCVVJZQWILBEKW-UHFFFAOYSA-N
XLogP4.17
TPSA50.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.99
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 4674648
3-(3-chloro-2-methylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 3259345
1-[(5-methylfuran-2-yl)methyl]-3-(3-methyl-2-propan-2-ylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 3659368
3-(4-chloro-2-methylphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 5143688
3-(2,5-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 17370454
3-dodecyl-1-[(5-methylfuran-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 3626879
3-(3-chloro-4-methylphenyl)-1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 4137462
1-[(5-methylfuran-2-yl)methyl]-3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 4119516
1-[(2,4-dimethoxyphenyl)methyl]-3-(3,4-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 4185597
3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(furan-2-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 23095614
3-(2-chloro-4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-1-(pyridin-4-ylmethyl)thiourea
CID 5169082
3-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4164298

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 3-(2-chloro-5-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea (CID 4116815) is 3-(2-chloro-5-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 3-(2-chloro-5-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 3-(2-chloro-5-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea is COc1ccc(Cl)c(NC(=S)N(CCCN2CCOCC2)Cc2ccc(C)o2)c1.
What is the InChIKey of 3-(2-chloro-5-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is GCVVJZQWILBEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O3S/c1-16-4-5-18(28-16)15-25(9-3-8-24-10-12-27-13-11-24)21(29)23-20-14-17(26-2)6-7-19(20)22/h4-7,14H,3,8-13,15H2,1-2H3,(H,23,29).
What are the key properties of 3-(2-chloro-5-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea?
3-(2-chloro-5-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 437.99 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 4116815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).