1-(2-chloro-5-nitrophenyl)-3-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]thiourea

C18H21ClN4O3S — CID 8771421

IUPAC1-(2-chloro-5-nitrophenyl)-3-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]thiourea
SMILESCOc1ccc([C@H](CNC(=S)Nc2cc([N+](=O)[O-])ccc2Cl)N(C)C)cc1
InChIInChI=1S/C18H21ClN4O3S/c1-22(2)17(12-4-7-14(26-3)8-5-12)11-20-18(27)21-16-10-13(23(24)25)6-9-15(16)19/h4-10,17H,11H2,1-3H3,(H2,20,21,27)/t17-/m0/s1
InChIKeyMSQIKHQQDOMPHC-KRWDZBQOSA-N
MW408.91 g/mol
LogP3.85
Rot. Bonds7

About 1-(2-chloro-5-nitrophenyl)-3-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]thiourea

1-(2-chloro-5-nitrophenyl)-3-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]thiourea (PubChem CID 8771421) has the molecular formula C18H21ClN4O3S and a molecular weight of 408.91 g/mol. Its IUPAC name is 1-(2-chloro-5-nitrophenyl)-3-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(2-chloro-5-nitrophenyl)-3-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]thiourea
PubChem CID8771421
Molecular FormulaC18H21ClN4O3S
Molecular Weight408.91 g/mol
Exact Mass408.10
IUPAC Name1-(2-chloro-5-nitrophenyl)-3-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]thiourea
SMILESCOc1ccc([C@H](CNC(=S)Nc2cc([N+](=O)[O-])ccc2Cl)N(C)C)cc1
InChIInChI=1S/C18H21ClN4O3S/c1-22(2)17(12-4-7-14(26-3)8-5-12)11-20-18(27)21-16-10-13(23(24)25)6-9-15(16)19/h4-10,17H,11H2,1-3H3,(H2,20,21,27)/t17-/m0/s1
InChIKeyMSQIKHQQDOMPHC-KRWDZBQOSA-N
XLogP3.85
TPSA79.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 53.85
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

[(1R)-2-[(2-chloro-5-nitrophenyl)carbamothioylamino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium
CID 8678995
3-(2-chloro-5-nitrophenyl)-1-[(6-methoxynaphthalen-2-yl)methyl]-1-methylthiourea
CID 9284049
N-(2-chloro-5-nitrophenyl)-2-[(4-methoxyphenyl)methyl-methylamino]propanamide
CID 51168198
1-(2-chloro-5-nitrophenyl)-3-(3-methoxypropyl)thiourea
CID 8668454
1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(2-methylphenyl)thiourea
CID 8681958
1-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea
CID 8681969
1-(2-chloro-5-nitrophenyl)-3-(2-methoxyethylcarbamothioylamino)thiourea
CID 8654300
1-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(4-nitrophenyl)thiourea
CID 8656435
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 4925407
1-(3-butoxypropyl)-3-(2-chloro-5-nitrophenyl)thiourea
CID 8624726
[(1S)-2-[(2-chloro-5-nitrophenyl)carbamothioylamino]-1-thiophen-2-ylethyl]-dimethylazanium
CID 7945311
2-chloro-N-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-4-nitrobenzamide
CID 8796067

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-nitrophenyl)-3-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]thiourea?
The IUPAC name of 1-(2-chloro-5-nitrophenyl)-3-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]thiourea (CID 8771421) is 1-(2-chloro-5-nitrophenyl)-3-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]thiourea.
What is the SMILES notation for 1-(2-chloro-5-nitrophenyl)-3-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]thiourea?
The canonical SMILES for 1-(2-chloro-5-nitrophenyl)-3-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]thiourea is COc1ccc([C@H](CNC(=S)Nc2cc([N+](=O)[O-])ccc2Cl)N(C)C)cc1.
What is the InChIKey of 1-(2-chloro-5-nitrophenyl)-3-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]thiourea?
The InChIKey is MSQIKHQQDOMPHC-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H21ClN4O3S/c1-22(2)17(12-4-7-14(26-3)8-5-12)11-20-18(27)21-16-10-13(23(24)25)6-9-15(16)19/h4-10,17H,11H2,1-3H3,(H2,20,21,27)/t17-/m0/s1.
What are the key properties of 1-(2-chloro-5-nitrophenyl)-3-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]thiourea?
1-(2-chloro-5-nitrophenyl)-3-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]thiourea has a molecular weight of 408.91 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-nitrophenyl)-3-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]thiourea is sourced from PubChem (CID 8771421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).