3-(4-ethoxyphenyl)-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea

C18H21N3O3S — CID 8560882

IUPAC3-(4-ethoxyphenyl)-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea
SMILESCCOc1ccc(NC(=S)N(C)[C@@H](C)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H21N3O3S/c1-4-24-17-10-8-15(9-11-17)19-18(25)20(3)13(2)14-6-5-7-16(12-14)21(22)23/h5-13H,4H2,1-3H3,(H,19,25)/t13-/m0/s1
InChIKeyQFUWNNFWVVMOSM-ZDUSSCGKSA-N
MW359.45 g/mol
LogP4.38
Rot. Bonds6

About 3-(4-ethoxyphenyl)-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea

3-(4-ethoxyphenyl)-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea (PubChem CID 8560882) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea
PubChem CID8560882
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name3-(4-ethoxyphenyl)-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea
SMILESCCOc1ccc(NC(=S)N(C)[C@@H](C)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H21N3O3S/c1-4-24-17-10-8-15(9-11-17)19-18(25)20(3)13(2)14-6-5-7-16(12-14)21(22)23/h5-13H,4H2,1-3H3,(H,19,25)/t13-/m0/s1
InChIKeyQFUWNNFWVVMOSM-ZDUSSCGKSA-N
XLogP4.38
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-[(4-methoxyphenyl)methyl]-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea
CID 8561038
1-methyl-3-(2-methylphenyl)-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea
CID 8560902
(R)-(4-ethoxyphenyl)-(3-nitrophenyl)methanol
CID 100803960
N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-(4-propanoylphenoxy)acetamide
CID 46566201
3-(4-ethoxyphenyl)-1-methyl-1-propan-2-ylthiourea
CID 8627705
dimethyl-[2-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]carbamothioyl]amino]ethyl]azanium
CID 8560931
3-(4-cyanophenyl)-1-methyl-1-[(1R)-1-(3-nitrophenyl)ethyl]urea
CID 94034612
3-(4-cyanophenyl)-1-methyl-1-[1-(3-nitrophenyl)ethyl]urea
CID 47023587
1-[(1R)-1-(4-ethoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea
CID 7470266
(4-ethoxyphenyl)-(3-nitrophenyl)methanamine
CID 70193824
3-(furan-2-ylmethyl)-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea
CID 8560936
O-[1-(3-nitrophenyl)ethyl] N-phenylcarbamothioate
CID 4164959

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea?
The IUPAC name of 3-(4-ethoxyphenyl)-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea (CID 8560882) is 3-(4-ethoxyphenyl)-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea.
What is the SMILES notation for 3-(4-ethoxyphenyl)-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea?
The canonical SMILES for 3-(4-ethoxyphenyl)-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea is CCOc1ccc(NC(=S)N(C)[C@@H](C)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea?
The InChIKey is QFUWNNFWVVMOSM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-4-24-17-10-8-15(9-11-17)19-18(25)20(3)13(2)14-6-5-7-16(12-14)21(22)23/h5-13H,4H2,1-3H3,(H,19,25)/t13-/m0/s1.
What are the key properties of 3-(4-ethoxyphenyl)-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea?
3-(4-ethoxyphenyl)-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea has a molecular weight of 359.45 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea is sourced from PubChem (CID 8560882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).