1-[(2S)-butan-2-yl]-3-(4-phenoxyphenyl)thiourea

C17H20N2OS — CID 7342647

IUPAC1-[(2S)-butan-2-yl]-3-(4-phenoxyphenyl)thiourea
SMILESCC[C@H](C)NC(=S)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C17H20N2OS/c1-3-13(2)18-17(21)19-14-9-11-16(12-10-14)20-15-7-5-4-6-8-15/h4-13H,3H2,1-2H3,(H2,18,19,21)/t13-/m0/s1
InChIKeyLEHBAEMMVDHNSV-ZDUSSCGKSA-N
MW300.43 g/mol
LogP4.56
Rot. Bonds5

About 1-[(2S)-butan-2-yl]-3-(4-phenoxyphenyl)thiourea

1-[(2S)-butan-2-yl]-3-(4-phenoxyphenyl)thiourea (PubChem CID 7342647) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-3-(4-phenoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-3-(4-phenoxyphenyl)thiourea
PubChem CID7342647
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name1-[(2S)-butan-2-yl]-3-(4-phenoxyphenyl)thiourea
SMILESCC[C@H](C)NC(=S)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C17H20N2OS/c1-3-13(2)18-17(21)19-14-9-11-16(12-10-14)20-15-7-5-4-6-8-15/h4-13H,3H2,1-2H3,(H2,18,19,21)/t13-/m0/s1
InChIKeyLEHBAEMMVDHNSV-ZDUSSCGKSA-N
XLogP4.56
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(2S)-butan-2-yl]-3-(4-phenoxyphenyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2R)-butan-2-yl]-3-(4-phenoxyphenyl)thiourea
CID 7342646
1-[(2R)-butan-2-yl]-3-(4-methylphenyl)thiourea
CID 8619656
N-[4-(butan-2-ylcarbamothioylamino)phenyl]acetamide
CID 43427098
1-butan-2-yl-3-(4-ethylphenyl)thiourea
CID 19652039
1-[(2S)-butan-2-yl]-3-(6-phenoxypyridazin-3-yl)thiourea
CID 100562206
1-[(2R)-butan-2-yl]-3-(6-phenoxypyridazin-3-yl)thiourea
CID 100562197
N-[(2R)-butan-2-yl]-2-(4-phenoxyphenoxy)acetamide
CID 7611072
1-(4-methoxyphenyl)-3-(4-phenylbutan-2-yl)thiourea
CID 19651816
1-amino-3-(4-phenoxyphenyl)thiourea
CID 2760348
N-(4-phenoxyphenyl)ethanethioamide
CID 59402779
1-[(2R)-1-(4-methylphenoxy)propan-2-yl]-3-phenylthiourea
CID 99997474
1-(2-methylprop-2-enyl)-3-(4-phenoxyphenyl)thiourea
CID 3625084

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]-3-(4-phenoxyphenyl)thiourea?
The IUPAC name of 1-[(2S)-butan-2-yl]-3-(4-phenoxyphenyl)thiourea (CID 7342647) is 1-[(2S)-butan-2-yl]-3-(4-phenoxyphenyl)thiourea.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-3-(4-phenoxyphenyl)thiourea?
The canonical SMILES for 1-[(2S)-butan-2-yl]-3-(4-phenoxyphenyl)thiourea is CC[C@H](C)NC(=S)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 1-[(2S)-butan-2-yl]-3-(4-phenoxyphenyl)thiourea?
The InChIKey is LEHBAEMMVDHNSV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-3-13(2)18-17(21)19-14-9-11-16(12-10-14)20-15-7-5-4-6-8-15/h4-13H,3H2,1-2H3,(H2,18,19,21)/t13-/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-3-(4-phenoxyphenyl)thiourea?
1-[(2S)-butan-2-yl]-3-(4-phenoxyphenyl)thiourea has a molecular weight of 300.43 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-butan-2-yl]-3-(4-phenoxyphenyl)thiourea is sourced from PubChem (CID 7342647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).