1-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)thiourea

C25H31N3O3S — CID 92696762

IUPAC1-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
SMILESCOc1ccccc1NC(=S)N(CCCN1CCOCC1)[C@@H](C)c1cc2ccccc2o1
InChIInChI=1S/C25H31N3O3S/c1-19(24-18-20-8-3-5-10-22(20)31-24)28(13-7-12-27-14-16-30-17-15-27)25(32)26-21-9-4-6-11-23(21)29-2/h3-6,8-11,18-19H,7,12-17H2,1-2H3,(H,26,32)/t19-/m0/s1
InChIKeyWUGCKURLDPDJEF-IBGZPJMESA-N
MW453.61 g/mol
LogP4.92
Rot. Bonds8

About 1-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)thiourea

1-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 92696762) has the molecular formula C25H31N3O3S and a molecular weight of 453.61 g/mol. Its IUPAC name is 1-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name1-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
PubChem CID92696762
Molecular FormulaC25H31N3O3S
Molecular Weight453.61 g/mol
Exact Mass453.21
IUPAC Name1-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
SMILESCOc1ccccc1NC(=S)N(CCCN1CCOCC1)[C@@H](C)c1cc2ccccc2o1
InChIInChI=1S/C25H31N3O3S/c1-19(24-18-20-8-3-5-10-22(20)31-24)28(13-7-12-27-14-16-30-17-15-27)25(32)26-21-9-4-6-11-23(21)29-2/h3-6,8-11,18-19H,7,12-17H2,1-2H3,(H,26,32)/t19-/m0/s1
InChIKeyWUGCKURLDPDJEF-IBGZPJMESA-N
XLogP4.92
TPSA50.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 54.92
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

1-[1-(1-benzofuran-2-yl)ethyl]-3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 46373008
3-(2-ethylphenyl)-1-[(1S)-1-(7-methoxy-1-benzofuran-2-yl)ethyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 92696776
1-[1-(1-benzofuran-2-yl)ethyl]-3-(3,5-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 6624451
3-(5-chloro-2-methoxyphenyl)-1-[(1S)-1-(7-methoxy-1-benzofuran-2-yl)ethyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 92696788
3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4109278
1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 1137842
3-(4-chloro-2-methoxyphenyl)-1-[(2-ethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 17387905
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)urea
CID 3194886
2-morpholin-4-ylethyl N-(2-methoxyphenyl)carbamate
CID 3087022
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]-3-(2-methoxyphenyl)thiourea
CID 17089946
3-(2-methoxyphenyl)-1-(3-piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4276111
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 1149811

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 1-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)thiourea (CID 92696762) is 1-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 1-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 1-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)thiourea is COc1ccccc1NC(=S)N(CCCN1CCOCC1)[C@@H](C)c1cc2ccccc2o1.
What is the InChIKey of 1-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is WUGCKURLDPDJEF-IBGZPJMESA-N. The full InChI is InChI=1S/C25H31N3O3S/c1-19(24-18-20-8-3-5-10-22(20)31-24)28(13-7-12-27-14-16-30-17-15-27)25(32)26-21-9-4-6-11-23(21)29-2/h3-6,8-11,18-19H,7,12-17H2,1-2H3,(H,26,32)/t19-/m0/s1.
What are the key properties of 1-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)thiourea?
1-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 453.61 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 92696762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).