1-butyl-3-(1,3-dihydroxy-5-phenylpent-4-en-2-yl)thiourea

C16H24N2O2S — CID 142667039

IUPAC1-butyl-3-(1,3-dihydroxy-5-phenylpent-4-en-2-yl)thiourea
SMILESCCCCNC(=S)NC(CO)C(O)C=Cc1ccccc1
InChIInChI=1S/C16H24N2O2S/c1-2-3-11-17-16(21)18-14(12-19)15(20)10-9-13-7-5-4-6-8-13/h4-10,14-15,19-20H,2-3,11-12H2,1H3,(H2,17,18,21)
InChIKeyGKIKAKHTQMRBPY-UHFFFAOYSA-N
MW308.45 g/mol
LogP1.69
Rot. Bonds8

About 1-butyl-3-(1,3-dihydroxy-5-phenylpent-4-en-2-yl)thiourea

1-butyl-3-(1,3-dihydroxy-5-phenylpent-4-en-2-yl)thiourea (PubChem CID 142667039) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 1-butyl-3-(1,3-dihydroxy-5-phenylpent-4-en-2-yl)thiourea.

Molecular Properties

Compound Name1-butyl-3-(1,3-dihydroxy-5-phenylpent-4-en-2-yl)thiourea
PubChem CID142667039
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name1-butyl-3-(1,3-dihydroxy-5-phenylpent-4-en-2-yl)thiourea
SMILESCCCCNC(=S)NC(CO)C(O)C=Cc1ccccc1
InChIInChI=1S/C16H24N2O2S/c1-2-3-11-17-16(21)18-14(12-19)15(20)10-9-13-7-5-4-6-8-13/h4-10,14-15,19-20H,2-3,11-12H2,1H3,(H2,17,18,21)
InChIKeyGKIKAKHTQMRBPY-UHFFFAOYSA-N
XLogP1.69
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-dihydroxy-5-phenylpent-4-en-2-yl)-3-hexylurea
CID 142667053
1-butyl-3-[5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]urea
CID 142667081
N-[(E,2S,3R)-1,3-dihydroxy-5-phenylpent-4-en-2-yl]acetamide
CID 10752241
1-[5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]-3-dodecylurea
CID 142667082
1-[5-(4-chlorophenyl)-1,3-dihydroxypent-4-en-2-yl]-3-hexylurea
CID 142667075
N-[(E,2S,3R)-1,3-dihydroxy-5-(4-phenylphenyl)pent-4-en-2-yl]acetamide
CID 118714809
N-[(E,2S,3R)-1,3-dihydroxy-5-(4-methoxyphenyl)pent-4-en-2-yl]hexanamide
CID 10734555
N-[(2R,3S)-1,3-dihydroxy-5-(4-pentylphenyl)pent-4-en-2-yl]acetamide
CID 91326925
1-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-octylthiourea
CID 142665779
1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-octylthiourea
CID 142665778
1-dodecyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]thiourea
CID 142665776
(E)-2-methyl-5-phenylpent-4-ene-1,3-diol
CID 89050087

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(1,3-dihydroxy-5-phenylpent-4-en-2-yl)thiourea?
The IUPAC name of 1-butyl-3-(1,3-dihydroxy-5-phenylpent-4-en-2-yl)thiourea (CID 142667039) is 1-butyl-3-(1,3-dihydroxy-5-phenylpent-4-en-2-yl)thiourea.
What is the SMILES notation for 1-butyl-3-(1,3-dihydroxy-5-phenylpent-4-en-2-yl)thiourea?
The canonical SMILES for 1-butyl-3-(1,3-dihydroxy-5-phenylpent-4-en-2-yl)thiourea is CCCCNC(=S)NC(CO)C(O)C=Cc1ccccc1.
What is the InChIKey of 1-butyl-3-(1,3-dihydroxy-5-phenylpent-4-en-2-yl)thiourea?
The InChIKey is GKIKAKHTQMRBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-2-3-11-17-16(21)18-14(12-19)15(20)10-9-13-7-5-4-6-8-13/h4-10,14-15,19-20H,2-3,11-12H2,1H3,(H2,17,18,21).
What are the key properties of 1-butyl-3-(1,3-dihydroxy-5-phenylpent-4-en-2-yl)thiourea?
1-butyl-3-(1,3-dihydroxy-5-phenylpent-4-en-2-yl)thiourea has a molecular weight of 308.45 g/mol, XLogP of 1.69, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(1,3-dihydroxy-5-phenylpent-4-en-2-yl)thiourea is sourced from PubChem (CID 142667039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).