1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-(4-prop-2-enoxyphenyl)thiourea

C20H31N3OS — CID 100737512

IUPAC1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-(4-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1ccc(NC(=S)NCCCN2C[C@H](C)C[C@@H](C)C2)cc1
InChIInChI=1S/C20H31N3OS/c1-4-12-24-19-8-6-18(7-9-19)22-20(25)21-10-5-11-23-14-16(2)13-17(3)15-23/h4,6-9,16-17H,1,5,10-15H2,2-3H3,(H2,21,22,25)/t16-,17-/m1/s1
InChIKeyLFNUWRUZYGZFMJ-IAGOWNOFSA-N
MW361.56 g/mol
LogP3.91
Rot. Bonds8

About 1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-(4-prop-2-enoxyphenyl)thiourea

1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-(4-prop-2-enoxyphenyl)thiourea (PubChem CID 100737512) has the molecular formula C20H31N3OS and a molecular weight of 361.56 g/mol. Its IUPAC name is 1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-(4-prop-2-enoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-(4-prop-2-enoxyphenyl)thiourea
PubChem CID100737512
Molecular FormulaC20H31N3OS
Molecular Weight361.56 g/mol
Exact Mass361.22
IUPAC Name1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-(4-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1ccc(NC(=S)NCCCN2C[C@H](C)C[C@@H](C)C2)cc1
InChIInChI=1S/C20H31N3OS/c1-4-12-24-19-8-6-18(7-9-19)22-20(25)21-10-5-11-23-14-16(2)13-17(3)15-23/h4,6-9,16-17H,1,5,10-15H2,2-3H3,(H2,21,22,25)/t16-,17-/m1/s1
InChIKeyLFNUWRUZYGZFMJ-IAGOWNOFSA-N
XLogP3.91
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.56
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-cyclopentyloxyphenyl)-3-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]thiourea
CID 100737565
1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-(4-fluorophenyl)thiourea
CID 100736580
1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-pyridin-4-ylthiourea
CID 133216794
1-(3,4-dimethoxyphenyl)-3-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]thiourea
CID 100736521
methyl 2-chloro-5-[3-(3,5-dimethylpiperidin-1-yl)propylcarbamothioylamino]benzoate
CID 133216767
1-(2-methoxyethyl)-3-(4-prop-2-enoxyphenyl)thiourea
CID 100584082
1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100736490
1-[3-(4-methylpiperidin-1-yl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100632100
1-(1-methylpiperidin-4-yl)-3-(4-prop-2-enoxyphenyl)thiourea
CID 100754975
1-(2-cyclohexylsulfanylethyl)-3-(4-prop-2-enoxyphenyl)thiourea
CID 100603032
1-[3-[(4-chlorophenyl)methylsulfanyl]propyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 100697010
1-(4-bromophenyl)-3-[3-(4-methylpiperidin-1-yl)propyl]thiourea
CID 100631402

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-(4-prop-2-enoxyphenyl)thiourea?
The IUPAC name of 1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-(4-prop-2-enoxyphenyl)thiourea (CID 100737512) is 1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-(4-prop-2-enoxyphenyl)thiourea.
What is the SMILES notation for 1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-(4-prop-2-enoxyphenyl)thiourea?
The canonical SMILES for 1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-(4-prop-2-enoxyphenyl)thiourea is C=CCOc1ccc(NC(=S)NCCCN2C[C@H](C)C[C@@H](C)C2)cc1.
What is the InChIKey of 1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-(4-prop-2-enoxyphenyl)thiourea?
The InChIKey is LFNUWRUZYGZFMJ-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H31N3OS/c1-4-12-24-19-8-6-18(7-9-19)22-20(25)21-10-5-11-23-14-16(2)13-17(3)15-23/h4,6-9,16-17H,1,5,10-15H2,2-3H3,(H2,21,22,25)/t16-,17-/m1/s1.
What are the key properties of 1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-(4-prop-2-enoxyphenyl)thiourea?
1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-(4-prop-2-enoxyphenyl)thiourea has a molecular weight of 361.56 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-3-(4-prop-2-enoxyphenyl)thiourea is sourced from PubChem (CID 100737512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).