1-methyl-3-(octadecanoylamino)thiourea

C20H41N3OS — CID 4189426

IUPAC1-methyl-3-(octadecanoylamino)thiourea
SMILESCCCCCCCCCCCCCCCCCC(=O)NNC(=S)NC
InChIInChI=1S/C20H41N3OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(24)22-23-20(25)21-2/h3-18H2,1-2H3,(H,22,24)(H2,21,23,25)
InChIKeyBSPSDIQJTFOPTM-UHFFFAOYSA-N
MW371.64 g/mol
LogP5.37
Rot. Bonds16

About 1-methyl-3-(octadecanoylamino)thiourea

1-methyl-3-(octadecanoylamino)thiourea (PubChem CID 4189426) has the molecular formula C20H41N3OS and a molecular weight of 371.64 g/mol. Its IUPAC name is 1-methyl-3-(octadecanoylamino)thiourea.

Molecular Properties

Compound Name1-methyl-3-(octadecanoylamino)thiourea
PubChem CID4189426
Molecular FormulaC20H41N3OS
Molecular Weight371.64 g/mol
Exact Mass371.30
IUPAC Name1-methyl-3-(octadecanoylamino)thiourea
SMILESCCCCCCCCCCCCCCCCCC(=O)NNC(=S)NC
InChIInChI=1S/C20H41N3OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(24)22-23-20(25)21-2/h3-18H2,1-2H3,(H,22,24)(H2,21,23,25)
InChIKeyBSPSDIQJTFOPTM-UHFFFAOYSA-N
XLogP5.37
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.64
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1-N',9-N'-di(heptanoyl)nonanedihydrazide
CID 154340616
N-[(hexanoylamino)carbamothioyl]pentanamide
CID 4955659
1-(octadecanoylamino)-3-prop-2-enylthiourea
CID 11463658
N'-propanoylundecanehydrazide
CID 174995270
N-methylheptacosanamide
CID 18175889
N-methylnonadecanamide
CID 2724821
N-methylundecanamide
CID 23297450
(decanoylamino)urea
CID 65426818
ethane;N-methyltetradecanamide
CID 153349961
N'-(2-chloroacetyl)octanehydrazide
CID 5171797
1-(4-methylphenyl)-3-(octanoylamino)thiourea
CID 86107669
2-(2-octanoylhydrazinyl)-2-oxoacetic acid
CID 175747026

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(octadecanoylamino)thiourea?
The IUPAC name of 1-methyl-3-(octadecanoylamino)thiourea (CID 4189426) is 1-methyl-3-(octadecanoylamino)thiourea.
What is the SMILES notation for 1-methyl-3-(octadecanoylamino)thiourea?
The canonical SMILES for 1-methyl-3-(octadecanoylamino)thiourea is CCCCCCCCCCCCCCCCCC(=O)NNC(=S)NC.
What is the InChIKey of 1-methyl-3-(octadecanoylamino)thiourea?
The InChIKey is BSPSDIQJTFOPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41N3OS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(24)22-23-20(25)21-2/h3-18H2,1-2H3,(H,22,24)(H2,21,23,25).
What are the key properties of 1-methyl-3-(octadecanoylamino)thiourea?
1-methyl-3-(octadecanoylamino)thiourea has a molecular weight of 371.64 g/mol, XLogP of 5.37, 16 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(octadecanoylamino)thiourea is sourced from PubChem (CID 4189426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).