1-[(1S)-1-(4-methoxyphenyl)propyl]-3-prop-2-enylthiourea

C14H20N2OS — CID 9218072

IUPAC1-[(1S)-1-(4-methoxyphenyl)propyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N[C@@H](CC)c1ccc(OC)cc1
InChIInChI=1S/C14H20N2OS/c1-4-10-15-14(18)16-13(5-2)11-6-8-12(17-3)9-7-11/h4,6-9,13H,1,5,10H2,2-3H3,(H2,15,16,18)/t13-/m0/s1
InChIKeyJYIDHRMDEDOSDP-ZDUSSCGKSA-N
MW264.39 g/mol
LogP2.80
Rot. Bonds6

About 1-[(1S)-1-(4-methoxyphenyl)propyl]-3-prop-2-enylthiourea

1-[(1S)-1-(4-methoxyphenyl)propyl]-3-prop-2-enylthiourea (PubChem CID 9218072) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 1-[(1S)-1-(4-methoxyphenyl)propyl]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(1S)-1-(4-methoxyphenyl)propyl]-3-prop-2-enylthiourea
PubChem CID9218072
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name1-[(1S)-1-(4-methoxyphenyl)propyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N[C@@H](CC)c1ccc(OC)cc1
InChIInChI=1S/C14H20N2OS/c1-4-10-15-14(18)16-13(5-2)11-6-8-12(17-3)9-7-11/h4,6-9,13H,1,5,10H2,2-3H3,(H2,15,16,18)/t13-/m0/s1
InChIKeyJYIDHRMDEDOSDP-ZDUSSCGKSA-N
XLogP2.80
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-[(1S)-1-(4-methoxyphenyl)propyl]thiourea
CID 9218078
1-[(1S)-1-(4-bromophenyl)propyl]-3-prop-2-enylthiourea
CID 8696980
1-[(1S)-1-(4-methoxyphenyl)propyl]-3-methylthiourea
CID 9218074
1-(4-chlorophenyl)-3-[(1S)-1-(4-methoxyphenyl)propyl]thiourea
CID 92693805
1-(4-chlorophenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea
CID 133215502
1-(4-fluorophenyl)-3-[1-(4-methoxyphenyl)propyl]thiourea
CID 84955505
1-(3,5-dimethylphenyl)-3-[(1S)-1-(4-methoxyphenyl)propyl]thiourea
CID 9218189
1-[(1S)-1-(4-methoxyphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100652435
1-(2,4-dimethoxyphenyl)-3-[(1S)-1-(4-methoxyphenyl)propyl]thiourea
CID 100651831
1-[1-(3,4-dimethoxyphenyl)propyl]-3-(4-methoxyphenyl)thiourea
CID 133216596
N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
CID 10774699
1-(2-chlorophenyl)-3-[(1S)-1-(4-methoxyphenyl)propyl]thiourea
CID 92693807

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-methoxyphenyl)propyl]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(1S)-1-(4-methoxyphenyl)propyl]-3-prop-2-enylthiourea (CID 9218072) is 1-[(1S)-1-(4-methoxyphenyl)propyl]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(1S)-1-(4-methoxyphenyl)propyl]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(1S)-1-(4-methoxyphenyl)propyl]-3-prop-2-enylthiourea is C=CCNC(=S)N[C@@H](CC)c1ccc(OC)cc1.
What is the InChIKey of 1-[(1S)-1-(4-methoxyphenyl)propyl]-3-prop-2-enylthiourea?
The InChIKey is JYIDHRMDEDOSDP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-4-10-15-14(18)16-13(5-2)11-6-8-12(17-3)9-7-11/h4,6-9,13H,1,5,10H2,2-3H3,(H2,15,16,18)/t13-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-methoxyphenyl)propyl]-3-prop-2-enylthiourea?
1-[(1S)-1-(4-methoxyphenyl)propyl]-3-prop-2-enylthiourea has a molecular weight of 264.39 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-methoxyphenyl)propyl]-3-prop-2-enylthiourea is sourced from PubChem (CID 9218072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).