1-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-(4-nitrophenyl)thiourea

C20H24N4O4S — CID 8683659

IUPAC1-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-(4-nitrophenyl)thiourea
SMILESCOc1ccc([C@H](CNC(=S)Nc2ccc([N+](=O)[O-])cc2)N2CCOCC2)cc1
InChIInChI=1S/C20H24N4O4S/c1-27-18-8-2-15(3-9-18)19(23-10-12-28-13-11-23)14-21-20(29)22-16-4-6-17(7-5-16)24(25)26/h2-9,19H,10-14H2,1H3,(H2,21,22,29)/t19-/m0/s1
InChIKeyDMFREWQZYYGKBK-IBGZPJMESA-N
MW416.50 g/mol
LogP2.96
Rot. Bonds7

About 1-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-(4-nitrophenyl)thiourea

1-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-(4-nitrophenyl)thiourea (PubChem CID 8683659) has the molecular formula C20H24N4O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is 1-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-(4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-(4-nitrophenyl)thiourea
PubChem CID8683659
Molecular FormulaC20H24N4O4S
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC Name1-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-(4-nitrophenyl)thiourea
SMILESCOc1ccc([C@H](CNC(=S)Nc2ccc([N+](=O)[O-])cc2)N2CCOCC2)cc1
InChIInChI=1S/C20H24N4O4S/c1-27-18-8-2-15(3-9-18)19(23-10-12-28-13-11-23)14-21-20(29)22-16-4-6-17(7-5-16)24(25)26/h2-9,19H,10-14H2,1H3,(H2,21,22,29)/t19-/m0/s1
InChIKeyDMFREWQZYYGKBK-IBGZPJMESA-N
XLogP2.96
TPSA88.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]thiourea
CID 8788342
1-(3-chloro-4-methylphenyl)-3-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]thiourea
CID 8788390
(2S)-N-(4-methoxyphenyl)-2-morpholin-4-yl-2-(4-nitrophenyl)acetamide
CID 7279087
1-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-prop-2-enylthiourea
CID 51559955
1-(4-methoxyphenyl)-3-(4-nitrophenyl)thiourea
CID 13237599
N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-(2-nitrophenyl)acetamide
CID 18161642
N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]propanamide
CID 43006637
N-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-4-(phenylcarbamoylamino)benzamide
CID 95343423
ethyl N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]carbamate
CID 112502614
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiourea
CID 41093039
3-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]propanamide
CID 44892273
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]thiourea
CID 27057461

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-(4-nitrophenyl)thiourea?
The IUPAC name of 1-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-(4-nitrophenyl)thiourea (CID 8683659) is 1-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-(4-nitrophenyl)thiourea.
What is the SMILES notation for 1-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-(4-nitrophenyl)thiourea?
The canonical SMILES for 1-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-(4-nitrophenyl)thiourea is COc1ccc([C@H](CNC(=S)Nc2ccc([N+](=O)[O-])cc2)N2CCOCC2)cc1.
What is the InChIKey of 1-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-(4-nitrophenyl)thiourea?
The InChIKey is DMFREWQZYYGKBK-IBGZPJMESA-N. The full InChI is InChI=1S/C20H24N4O4S/c1-27-18-8-2-15(3-9-18)19(23-10-12-28-13-11-23)14-21-20(29)22-16-4-6-17(7-5-16)24(25)26/h2-9,19H,10-14H2,1H3,(H2,21,22,29)/t19-/m0/s1.
What are the key properties of 1-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-(4-nitrophenyl)thiourea?
1-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-(4-nitrophenyl)thiourea has a molecular weight of 416.50 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-(4-nitrophenyl)thiourea is sourced from PubChem (CID 8683659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).