1-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea

C18H22N4O3S — CID 8655053

IUPAC1-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea
SMILESCOc1ccccc1[C@@H](CNC(=S)Nc1ccc([N+](=O)[O-])cc1)N(C)C
InChIInChI=1S/C18H22N4O3S/c1-21(2)16(15-6-4-5-7-17(15)25-3)12-19-18(26)20-13-8-10-14(11-9-13)22(23)24/h4-11,16H,12H2,1-3H3,(H2,19,20,26)/t16-/m1/s1
InChIKeyXRXIUOPFIQVRKW-MRXNPFEDSA-N
MW374.47 g/mol
LogP3.19
Rot. Bonds7

About 1-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea

1-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea (PubChem CID 8655053) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 1-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea
PubChem CID8655053
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name1-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea
SMILESCOc1ccccc1[C@@H](CNC(=S)Nc1ccc([N+](=O)[O-])cc1)N(C)C
InChIInChI=1S/C18H22N4O3S/c1-21(2)16(15-6-4-5-7-17(15)25-3)12-19-18(26)20-13-8-10-14(11-9-13)22(23)24/h4-11,16H,12H2,1-3H3,(H2,19,20,26)/t16-/m1/s1
InChIKeyXRXIUOPFIQVRKW-MRXNPFEDSA-N
XLogP3.19
TPSA79.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-butylphenyl)-3-[(2R)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]thiourea
CID 8655031
1-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(4-nitrophenyl)thiourea
CID 8656435
1-(2,2-diphenylethyl)-3-(4-nitrophenyl)thiourea
CID 8658929
dimethyl-[(1S)-2-[(4-nitrophenyl)carbamothioylamino]-1-phenylethyl]azanium
CID 8659697
1-[(2R)-2-(2-chloro-6-fluorophenyl)-2-(dimethylamino)ethyl]-3-(4-nitrophenyl)thiourea
CID 8656820
1-(2-chlorophenyl)-3-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]thiourea
CID 8677582
1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(2-phenylethyl)thiourea
CID 18275293
N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-nitrobenzamide
CID 78799511
2-(2-methoxyphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide
CID 3321407
N-[(4-nitrophenyl)carbamothioyl]-2-(2-propan-2-ylphenoxy)acetamide
CID 19188289
1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(2-phenylsulfanylethyl)thiourea
CID 55397772
tert-butyl N-[4-[2-[[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]-2-oxoethyl]phenyl]carbamate
CID 42946614

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea?
The IUPAC name of 1-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea (CID 8655053) is 1-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea.
What is the SMILES notation for 1-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea?
The canonical SMILES for 1-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea is COc1ccccc1[C@@H](CNC(=S)Nc1ccc([N+](=O)[O-])cc1)N(C)C.
What is the InChIKey of 1-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea?
The InChIKey is XRXIUOPFIQVRKW-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-21(2)16(15-6-4-5-7-17(15)25-3)12-19-18(26)20-13-8-10-14(11-9-13)22(23)24/h4-11,16H,12H2,1-3H3,(H2,19,20,26)/t16-/m1/s1.
What are the key properties of 1-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea?
1-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea has a molecular weight of 374.47 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea is sourced from PubChem (CID 8655053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).