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

C20H25N3OS — CID 40610060

IUPAC1-[4-[(2R)-butan-2-yl]phenyl]-3-(3-phenylpropanoylamino)thiourea
SMILESCC[C@@H](C)c1ccc(NC(=S)NNC(=O)CCc2ccccc2)cc1
InChIInChI=1S/C20H25N3OS/c1-3-15(2)17-10-12-18(13-11-17)21-20(25)23-22-19(24)14-9-16-7-5-4-6-8-16/h4-8,10-13,15H,3,9,14H2,1-2H3,(H,22,24)(H2,21,23,25)/t15-/m1/s1
InChIKeyIBARWOSWQFSCKM-OAHLLOKOSA-N
MW355.51 g/mol
LogP4.15
Rot. Bonds6

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

1-[4-[(2R)-butan-2-yl]phenyl]-3-(3-phenylpropanoylamino)thiourea (PubChem CID 40610060) has the molecular formula C20H25N3OS and a molecular weight of 355.51 g/mol. Its IUPAC name is 1-[4-[(2R)-butan-2-yl]phenyl]-3-(3-phenylpropanoylamino)thiourea.

Molecular Properties

Compound Name1-[4-[(2R)-butan-2-yl]phenyl]-3-(3-phenylpropanoylamino)thiourea
PubChem CID40610060
Molecular FormulaC20H25N3OS
Molecular Weight355.51 g/mol
Exact Mass355.17
IUPAC Name1-[4-[(2R)-butan-2-yl]phenyl]-3-(3-phenylpropanoylamino)thiourea
SMILESCC[C@@H](C)c1ccc(NC(=S)NNC(=O)CCc2ccccc2)cc1
InChIInChI=1S/C20H25N3OS/c1-3-15(2)17-10-12-18(13-11-17)21-20(25)23-22-19(24)14-9-16-7-5-4-6-8-16/h4-8,10-13,15H,3,9,14H2,1-2H3,(H,22,24)(H2,21,23,25)/t15-/m1/s1
InChIKeyIBARWOSWQFSCKM-OAHLLOKOSA-N
XLogP4.15
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-butan-2-ylphenyl)-3-[(2-methoxyacetyl)amino]thiourea
CID 17372708
1-acetamido-3-(4-butan-2-ylphenyl)thiourea
CID 17372241
3-phenyl-N-(4-propan-2-ylphenyl)propanamide
CID 819687
1-(3-chlorophenyl)-3-(3-phenylpropanoylamino)thiourea
CID 9480196
N-[(4-acetamidophenyl)carbamothioyl]-3-phenylpropanamide
CID 916922
3-phenyl-N-[4-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide
CID 17233671
N-[(3-phenylpropanoylamino)carbamothioyl]pentanamide
CID 2301863
1-(3-phenylpropanoylamino)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 17371957
N-(1-phenylethyl)-4-(3-phenylpropanoylcarbamothioylamino)benzamide
CID 43887903
N-[4-[(3-phenylpropanoylamino)carbamoyl]phenyl]propanamide
CID 600576
N-[4-(butan-2-ylsulfamoyl)phenyl]-3-phenylpropanamide
CID 2947595
N-[4-[[(2S)-butan-2-yl]sulfamoyl]phenyl]-3-phenylpropanamide
CID 1304672

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R)-butan-2-yl]phenyl]-3-(3-phenylpropanoylamino)thiourea?
The IUPAC name of 1-[4-[(2R)-butan-2-yl]phenyl]-3-(3-phenylpropanoylamino)thiourea (CID 40610060) is 1-[4-[(2R)-butan-2-yl]phenyl]-3-(3-phenylpropanoylamino)thiourea.
What is the SMILES notation for 1-[4-[(2R)-butan-2-yl]phenyl]-3-(3-phenylpropanoylamino)thiourea?
The canonical SMILES for 1-[4-[(2R)-butan-2-yl]phenyl]-3-(3-phenylpropanoylamino)thiourea is CC[C@@H](C)c1ccc(NC(=S)NNC(=O)CCc2ccccc2)cc1.
What is the InChIKey of 1-[4-[(2R)-butan-2-yl]phenyl]-3-(3-phenylpropanoylamino)thiourea?
The InChIKey is IBARWOSWQFSCKM-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H25N3OS/c1-3-15(2)17-10-12-18(13-11-17)21-20(25)23-22-19(24)14-9-16-7-5-4-6-8-16/h4-8,10-13,15H,3,9,14H2,1-2H3,(H,22,24)(H2,21,23,25)/t15-/m1/s1.
What are the key properties of 1-[4-[(2R)-butan-2-yl]phenyl]-3-(3-phenylpropanoylamino)thiourea?
1-[4-[(2R)-butan-2-yl]phenyl]-3-(3-phenylpropanoylamino)thiourea has a molecular weight of 355.51 g/mol, XLogP of 4.15, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R)-butan-2-yl]phenyl]-3-(3-phenylpropanoylamino)thiourea is sourced from PubChem (CID 40610060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).