1-[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]ethyl]-3-(4-nitrophenyl)thiourea

C19H23N3O2S — CID 7470196

IUPAC1-[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]ethyl]-3-(4-nitrophenyl)thiourea
SMILESCC[C@@H](C)c1ccc([C@@H](C)NC(=S)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H23N3O2S/c1-4-13(2)15-5-7-16(8-6-15)14(3)20-19(25)21-17-9-11-18(12-10-17)22(23)24/h5-14H,4H2,1-3H3,(H2,20,21,25)/t13-,14-/m1/s1
InChIKeyUIEQZRZAYCAYME-ZIAGYGMSSA-N
MW357.48 g/mol
LogP5.16
Rot. Bonds6

About 1-[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]ethyl]-3-(4-nitrophenyl)thiourea

1-[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]ethyl]-3-(4-nitrophenyl)thiourea (PubChem CID 7470196) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is 1-[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]ethyl]-3-(4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]ethyl]-3-(4-nitrophenyl)thiourea
PubChem CID7470196
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name1-[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]ethyl]-3-(4-nitrophenyl)thiourea
SMILESCC[C@@H](C)c1ccc([C@@H](C)NC(=S)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H23N3O2S/c1-4-13(2)15-5-7-16(8-6-15)14(3)20-19(25)21-17-9-11-18(12-10-17)22(23)24/h5-14H,4H2,1-3H3,(H2,20,21,25)/t13-,14-/m1/s1
InChIKeyUIEQZRZAYCAYME-ZIAGYGMSSA-N
XLogP5.16
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.48
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(1R)-1-(4-ethoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea
CID 7470266
1-(4-butan-2-ylphenyl)-3-(5-nitro-2-pyridinyl)thiourea
CID 19686396
1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea
CID 19675646
1-[(2R)-1-hydroxybutan-2-yl]-3-(4-nitrophenyl)thiourea
CID 8624708
1-[1-(1-ethylpyrazol-3-yl)ethyl]-3-(4-nitrophenyl)thiourea
CID 19462727
(E)-N-[4-[(2R)-butan-2-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 40584642
1-[(1R)-1-(2,5-dimethylphenyl)ethyl]-3-(4-nitrophenyl)thiourea
CID 7470087
1-(4-butan-2-ylphenyl)-3-tert-butylthiourea
CID 19651891
N-[4-[(2R)-butan-2-yl]phenyl]-4-nitrobenzenesulfonamide
CID 796582
1-methyl-3-(4-nitrophenyl)thiourea
CID 2957676
1-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(4-nitrophenyl)thiourea
CID 8656435
1-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-(3-nitrophenyl)thiourea
CID 1298535

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]ethyl]-3-(4-nitrophenyl)thiourea?
The IUPAC name of 1-[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]ethyl]-3-(4-nitrophenyl)thiourea (CID 7470196) is 1-[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]ethyl]-3-(4-nitrophenyl)thiourea.
What is the SMILES notation for 1-[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]ethyl]-3-(4-nitrophenyl)thiourea?
The canonical SMILES for 1-[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]ethyl]-3-(4-nitrophenyl)thiourea is CC[C@@H](C)c1ccc([C@@H](C)NC(=S)Nc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]ethyl]-3-(4-nitrophenyl)thiourea?
The InChIKey is UIEQZRZAYCAYME-ZIAGYGMSSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-4-13(2)15-5-7-16(8-6-15)14(3)20-19(25)21-17-9-11-18(12-10-17)22(23)24/h5-14H,4H2,1-3H3,(H2,20,21,25)/t13-,14-/m1/s1.
What are the key properties of 1-[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]ethyl]-3-(4-nitrophenyl)thiourea?
1-[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]ethyl]-3-(4-nitrophenyl)thiourea has a molecular weight of 357.48 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]ethyl]-3-(4-nitrophenyl)thiourea is sourced from PubChem (CID 7470196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).