1-(octadecanoylamino)-3-prop-2-enylthiourea

C22H43N3OS — CID 11463658

IUPAC1-(octadecanoylamino)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NNC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C22H43N3OS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(26)24-25-22(27)23-20-4-2/h4H,2-3,5-20H2,1H3,(H,24,26)(H2,23,25,27)
InChIKeyUFVZMUNWJBRNOU-UHFFFAOYSA-N
MW397.67 g/mol
LogP5.93
Rot. Bonds18

About 1-(octadecanoylamino)-3-prop-2-enylthiourea

1-(octadecanoylamino)-3-prop-2-enylthiourea (PubChem CID 11463658) has the molecular formula C22H43N3OS and a molecular weight of 397.67 g/mol. Its IUPAC name is 1-(octadecanoylamino)-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-(octadecanoylamino)-3-prop-2-enylthiourea
PubChem CID11463658
Molecular FormulaC22H43N3OS
Molecular Weight397.67 g/mol
Exact Mass397.31
IUPAC Name1-(octadecanoylamino)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NNC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C22H43N3OS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(26)24-25-22(27)23-20-4-2/h4H,2-3,5-20H2,1H3,(H,24,26)(H2,23,25,27)
InChIKeyUFVZMUNWJBRNOU-UHFFFAOYSA-N
XLogP5.93
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.67
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-prop-2-enyloctanamide
CID 4071942
1-methyl-3-(octadecanoylamino)thiourea
CID 4189426
1-N',9-N'-di(heptanoyl)nonanedihydrazide
CID 154340616
N-[(hexanoylamino)carbamothioyl]pentanamide
CID 4955659
1-prop-2-enyl-3-[[(2S)-tridecan-2-yl]carbamothioylamino]thiourea
CID 98132831
(Z)-N-prop-2-enyloctadec-9-enamide
CID 10805746
N'-propanoylundecanehydrazide
CID 174995270
1-benzyl-3-(hexanoylamino)thiourea
CID 40511757
1-(4-methylphenyl)-3-(octanoylamino)thiourea
CID 86107669
2-(octanoylcarbamothioylamino)-N-prop-2-enylbenzamide
CID 4958966
(decanoylamino)urea
CID 65426818
1-(decanoylamino)-3-(oxolan-2-ylmethyl)thiourea
CID 17373451

Frequently Asked Questions

What is the IUPAC name of 1-(octadecanoylamino)-3-prop-2-enylthiourea?
The IUPAC name of 1-(octadecanoylamino)-3-prop-2-enylthiourea (CID 11463658) is 1-(octadecanoylamino)-3-prop-2-enylthiourea.
What is the SMILES notation for 1-(octadecanoylamino)-3-prop-2-enylthiourea?
The canonical SMILES for 1-(octadecanoylamino)-3-prop-2-enylthiourea is C=CCNC(=S)NNC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-(octadecanoylamino)-3-prop-2-enylthiourea?
The InChIKey is UFVZMUNWJBRNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N3OS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(26)24-25-22(27)23-20-4-2/h4H,2-3,5-20H2,1H3,(H,24,26)(H2,23,25,27).
What are the key properties of 1-(octadecanoylamino)-3-prop-2-enylthiourea?
1-(octadecanoylamino)-3-prop-2-enylthiourea has a molecular weight of 397.67 g/mol, XLogP of 5.93, 18 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(octadecanoylamino)-3-prop-2-enylthiourea is sourced from PubChem (CID 11463658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).