1-tert-butyl-1-[(2R)-1-(3-chlorophenyl)-1-oxopropan-2-yl]-3-[(1R)-1-phenylethyl]thiourea

C22H27ClN2OS — CID 132504333

IUPAC1-tert-butyl-1-[(2R)-1-(3-chlorophenyl)-1-oxopropan-2-yl]-3-[(1R)-1-phenylethyl]thiourea
SMILESC[C@H](C(=O)c1cccc(Cl)c1)N(C(=S)N[C@H](C)c1ccccc1)C(C)(C)C
InChIInChI=1S/C22H27ClN2OS/c1-15(17-10-7-6-8-11-17)24-21(27)25(22(3,4)5)16(2)20(26)18-12-9-13-19(23)14-18/h6-16H,1-5H3,(H,24,27)/t15-,16-/m1/s1
InChIKeyQYGCXPBRENLEIM-HZPDHXFCSA-N
MW402.99 g/mol
LogP5.65
Rot. Bonds5

About 1-tert-butyl-1-[(2R)-1-(3-chlorophenyl)-1-oxopropan-2-yl]-3-[(1R)-1-phenylethyl]thiourea

1-tert-butyl-1-[(2R)-1-(3-chlorophenyl)-1-oxopropan-2-yl]-3-[(1R)-1-phenylethyl]thiourea (PubChem CID 132504333) has the molecular formula C22H27ClN2OS and a molecular weight of 402.99 g/mol. Its IUPAC name is 1-tert-butyl-1-[(2R)-1-(3-chlorophenyl)-1-oxopropan-2-yl]-3-[(1R)-1-phenylethyl]thiourea.

Molecular Properties

Compound Name1-tert-butyl-1-[(2R)-1-(3-chlorophenyl)-1-oxopropan-2-yl]-3-[(1R)-1-phenylethyl]thiourea
PubChem CID132504333
Molecular FormulaC22H27ClN2OS
Molecular Weight402.99 g/mol
Exact Mass402.15
IUPAC Name1-tert-butyl-1-[(2R)-1-(3-chlorophenyl)-1-oxopropan-2-yl]-3-[(1R)-1-phenylethyl]thiourea
SMILESC[C@H](C(=O)c1cccc(Cl)c1)N(C(=S)N[C@H](C)c1ccccc1)C(C)(C)C
InChIInChI=1S/C22H27ClN2OS/c1-15(17-10-7-6-8-11-17)24-21(27)25(22(3,4)5)16(2)20(26)18-12-9-13-19(23)14-18/h6-16H,1-5H3,(H,24,27)/t15-,16-/m1/s1
InChIKeyQYGCXPBRENLEIM-HZPDHXFCSA-N
XLogP5.65
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.99
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[tert-butyl(methyl)amino]-1-(3-chlorophenyl)propan-1-one
CID 102183228
(2R)-2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;hydrobromide
CID 73416166
bis(2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one);dihydrochloride
CID 69303018
(2S)-2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;hydrobromide
CID 73416165
3-amino-1-(3-chlorophenyl)-2-methyl-3-phenylpropan-1-one
CID 116599007
(2R)-2-(tert-butylamino)-1-(3-chlorophenyl)-2-deuteriopropan-1-one
CID 72950433
2-[benzyl(methyl)amino]-1-(3-chlorophenyl)propan-1-one
CID 62050558
3-[(2,5-dichlorophenyl)sulfonylamino]-N-[(1R)-1-phenylethyl]benzamide
CID 2079648
3,5-dichloro-N-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 43878077
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] benzoate
CID 7515116
3-chloro-N-propan-2-ylbenzamide
CID 669184
tert-butyl-[(2S)-1-(3-methoxyphenyl)-1-oxopropan-2-yl]carbamic acid
CID 66812593

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-1-[(2R)-1-(3-chlorophenyl)-1-oxopropan-2-yl]-3-[(1R)-1-phenylethyl]thiourea?
The IUPAC name of 1-tert-butyl-1-[(2R)-1-(3-chlorophenyl)-1-oxopropan-2-yl]-3-[(1R)-1-phenylethyl]thiourea (CID 132504333) is 1-tert-butyl-1-[(2R)-1-(3-chlorophenyl)-1-oxopropan-2-yl]-3-[(1R)-1-phenylethyl]thiourea.
What is the SMILES notation for 1-tert-butyl-1-[(2R)-1-(3-chlorophenyl)-1-oxopropan-2-yl]-3-[(1R)-1-phenylethyl]thiourea?
The canonical SMILES for 1-tert-butyl-1-[(2R)-1-(3-chlorophenyl)-1-oxopropan-2-yl]-3-[(1R)-1-phenylethyl]thiourea is C[C@H](C(=O)c1cccc(Cl)c1)N(C(=S)N[C@H](C)c1ccccc1)C(C)(C)C.
What is the InChIKey of 1-tert-butyl-1-[(2R)-1-(3-chlorophenyl)-1-oxopropan-2-yl]-3-[(1R)-1-phenylethyl]thiourea?
The InChIKey is QYGCXPBRENLEIM-HZPDHXFCSA-N. The full InChI is InChI=1S/C22H27ClN2OS/c1-15(17-10-7-6-8-11-17)24-21(27)25(22(3,4)5)16(2)20(26)18-12-9-13-19(23)14-18/h6-16H,1-5H3,(H,24,27)/t15-,16-/m1/s1.
What are the key properties of 1-tert-butyl-1-[(2R)-1-(3-chlorophenyl)-1-oxopropan-2-yl]-3-[(1R)-1-phenylethyl]thiourea?
1-tert-butyl-1-[(2R)-1-(3-chlorophenyl)-1-oxopropan-2-yl]-3-[(1R)-1-phenylethyl]thiourea has a molecular weight of 402.99 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-1-[(2R)-1-(3-chlorophenyl)-1-oxopropan-2-yl]-3-[(1R)-1-phenylethyl]thiourea is sourced from PubChem (CID 132504333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).