1-[4-[(2S)-butan-2-yl]phenyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]thiourea

C17H26N2OS — CID 7450092

IUPAC1-[4-[(2S)-butan-2-yl]phenyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]thiourea
SMILESCC[C@H](C)c1ccc(NC(=S)N[C@@H](C)[C@@H]2CCCO2)cc1
InChIInChI=1S/C17H26N2OS/c1-4-12(2)14-7-9-15(10-8-14)19-17(21)18-13(3)16-6-5-11-20-16/h7-10,12-13,16H,4-6,11H2,1-3H3,(H2,18,19,21)/t12-,13-,16-/m0/s1
InChIKeyVZNJKBBAYIQBMP-XEZPLFJOSA-N
MW306.47 g/mol
LogP4.05
Rot. Bonds5

About 1-[4-[(2S)-butan-2-yl]phenyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]thiourea

1-[4-[(2S)-butan-2-yl]phenyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]thiourea (PubChem CID 7450092) has the molecular formula C17H26N2OS and a molecular weight of 306.47 g/mol. Its IUPAC name is 1-[4-[(2S)-butan-2-yl]phenyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]thiourea.

Molecular Properties

Compound Name1-[4-[(2S)-butan-2-yl]phenyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]thiourea
PubChem CID7450092
Molecular FormulaC17H26N2OS
Molecular Weight306.47 g/mol
Exact Mass306.18
IUPAC Name1-[4-[(2S)-butan-2-yl]phenyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]thiourea
SMILESCC[C@H](C)c1ccc(NC(=S)N[C@@H](C)[C@@H]2CCCO2)cc1
InChIInChI=1S/C17H26N2OS/c1-4-12(2)14-7-9-15(10-8-14)19-17(21)18-13(3)16-6-5-11-20-16/h7-10,12-13,16H,4-6,11H2,1-3H3,(H2,18,19,21)/t12-,13-,16-/m0/s1
InChIKeyVZNJKBBAYIQBMP-XEZPLFJOSA-N
XLogP4.05
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea
CID 19675893
1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 2209285
1-(3,4-dimethoxyphenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea
CID 19675917
1-(3-methoxyphenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea
CID 19675898
1-(4-butan-2-ylphenyl)-3-tert-butylthiourea
CID 19651891
4-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
CID 61198516
1-acetamido-3-(4-butan-2-ylphenyl)thiourea
CID 17372241
N-(4-chlorophenyl)-N'-[1-(oxolan-2-yl)ethyl]oxamide
CID 47229364
1-(4-methoxyphenyl)-3-[1-(oxolan-2-yl)ethyl]urea
CID 6468062
1-(oxolan-2-yl)ethylthiourea
CID 43533883
1-(4-ethylphenyl)-N-[1-(oxolan-2-yl)ethyl]propan-1-amine
CID 43310101
N-[1-(oxolan-2-yl)ethyl]-4-propan-2-ylbenzamide
CID 6468560

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-butan-2-yl]phenyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]thiourea?
The IUPAC name of 1-[4-[(2S)-butan-2-yl]phenyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]thiourea (CID 7450092) is 1-[4-[(2S)-butan-2-yl]phenyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]thiourea.
What is the SMILES notation for 1-[4-[(2S)-butan-2-yl]phenyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]thiourea?
The canonical SMILES for 1-[4-[(2S)-butan-2-yl]phenyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]thiourea is CC[C@H](C)c1ccc(NC(=S)N[C@@H](C)[C@@H]2CCCO2)cc1.
What is the InChIKey of 1-[4-[(2S)-butan-2-yl]phenyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]thiourea?
The InChIKey is VZNJKBBAYIQBMP-XEZPLFJOSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-4-12(2)14-7-9-15(10-8-14)19-17(21)18-13(3)16-6-5-11-20-16/h7-10,12-13,16H,4-6,11H2,1-3H3,(H2,18,19,21)/t12-,13-,16-/m0/s1.
What are the key properties of 1-[4-[(2S)-butan-2-yl]phenyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]thiourea?
1-[4-[(2S)-butan-2-yl]phenyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]thiourea has a molecular weight of 306.47 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-butan-2-yl]phenyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]thiourea is sourced from PubChem (CID 7450092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).