1-[(1S)-1-(1-adamantyl)ethyl]-3-prop-2-enylthiourea

C16H26N2S — CID 8617982

IUPAC1-[(1S)-1-(1-adamantyl)ethyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N[C@@H](C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H26N2S/c1-3-4-17-15(19)18-11(2)16-8-12-5-13(9-16)7-14(6-12)10-16/h3,11-14H,1,4-10H2,2H3,(H2,17,18,19)/t11-,12?,13?,14?,16?/m0/s1
InChIKeyJIKMPRQOQLWUDE-IKMFHRHGSA-N
MW278.46 g/mol
LogP3.24
Rot. Bonds4

About 1-[(1S)-1-(1-adamantyl)ethyl]-3-prop-2-enylthiourea

1-[(1S)-1-(1-adamantyl)ethyl]-3-prop-2-enylthiourea (PubChem CID 8617982) has the molecular formula C16H26N2S and a molecular weight of 278.46 g/mol. Its IUPAC name is 1-[(1S)-1-(1-adamantyl)ethyl]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(1S)-1-(1-adamantyl)ethyl]-3-prop-2-enylthiourea
PubChem CID8617982
Molecular FormulaC16H26N2S
Molecular Weight278.46 g/mol
Exact Mass278.18
IUPAC Name1-[(1S)-1-(1-adamantyl)ethyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N[C@@H](C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H26N2S/c1-3-4-17-15(19)18-11(2)16-8-12-5-13(9-16)7-14(6-12)10-16/h3,11-14H,1,4-10H2,2H3,(H2,17,18,19)/t11-,12?,13?,14?,16?/m0/s1
InChIKeyJIKMPRQOQLWUDE-IKMFHRHGSA-N
XLogP3.24
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.46
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-(Adamantan-1-YL)-3-(prop-2-EN-1-YL)thiourea
CID 2827999
1-(1-Adamantylmethyl)-3-ethylthiourea
CID 5008878
N-[1-(adamant-1-yl)prop-2-en-1-yl]piperidin-1-carbothioamide
CID 132277251
N-[1-(adamant-1-yl)prop-2-en-1-yl]pyrrolidin-1-carbothioamide
CID 132280661
[(Adamantanylethyl)amino](propylamino)methane-1-thione
CID 17270689
N-(1-Adamantylmethyl)-N'-allylthiourea
CID 8744200
[(Adamantanylmethyl)amino](propylamino)methane-1-thione
CID 8744307
N-(1-Adamantylmethyl)-N'-isobutylthiourea
CID 17265376
1-(1-Adamantyl)propylthiourea
CID 87366149
1-[1-(1-Adamantyl)ethyl]-3-cyclopentylthiourea
CID 2945865
[(3,5-Dimethyladamantanyl)amino][(2-methylprop-2-enyl)amino]methane-1-thione
CID 3251977
(Adamantanylamino)[(2-methylprop-2-enyl)amino]methane-1-thione
CID 3404427

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(1-adamantyl)ethyl]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(1S)-1-(1-adamantyl)ethyl]-3-prop-2-enylthiourea (CID 8617982) is 1-[(1S)-1-(1-adamantyl)ethyl]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(1S)-1-(1-adamantyl)ethyl]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(1S)-1-(1-adamantyl)ethyl]-3-prop-2-enylthiourea is C=CCNC(=S)N[C@@H](C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[(1S)-1-(1-adamantyl)ethyl]-3-prop-2-enylthiourea?
The InChIKey is JIKMPRQOQLWUDE-IKMFHRHGSA-N. The full InChI is InChI=1S/C16H26N2S/c1-3-4-17-15(19)18-11(2)16-8-12-5-13(9-16)7-14(6-12)10-16/h3,11-14H,1,4-10H2,2H3,(H2,17,18,19)/t11-,12?,13?,14?,16?/m0/s1.
What are the key properties of 1-[(1S)-1-(1-adamantyl)ethyl]-3-prop-2-enylthiourea?
1-[(1S)-1-(1-adamantyl)ethyl]-3-prop-2-enylthiourea has a molecular weight of 278.46 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(1-adamantyl)ethyl]-3-prop-2-enylthiourea is sourced from PubChem (CID 8617982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).