octadecyl(propan-2-yl)carbamothioic S-acid

C22H45NOS — CID 87780649

IUPACoctadecyl(propan-2-yl)carbamothioic S-acid
SMILESCCCCCCCCCCCCCCCCCCN(C(=O)S)C(C)C
InChIInChI=1S/C22H45NOS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(21(2)3)22(24)25/h21H,4-20H2,1-3H3,(H,24,25)
InChIKeyCFDLPUDINGDHQH-UHFFFAOYSA-N
MW371.68 g/mol
LogP8.01
Rot. Bonds18

About octadecyl(propan-2-yl)carbamothioic S-acid

octadecyl(propan-2-yl)carbamothioic S-acid (PubChem CID 87780649) has the molecular formula C22H45NOS and a molecular weight of 371.68 g/mol. Its IUPAC name is octadecyl(propan-2-yl)carbamothioic S-acid.

Molecular Properties

Compound Nameoctadecyl(propan-2-yl)carbamothioic S-acid
PubChem CID87780649
Molecular FormulaC22H45NOS
Molecular Weight371.68 g/mol
Exact Mass371.32
IUPAC Nameoctadecyl(propan-2-yl)carbamothioic S-acid
SMILESCCCCCCCCCCCCCCCCCCN(C(=O)S)C(C)C
InChIInChI=1S/C22H45NOS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(21(2)3)22(24)25/h21H,4-20H2,1-3H3,(H,24,25)
InChIKeyCFDLPUDINGDHQH-UHFFFAOYSA-N
XLogP8.01
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.68
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze octadecyl(propan-2-yl)carbamothioic S-acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl(pentan-2-yl)carbamothioic S-acid
CID 23617378
zinc;N-octadecyl-N-propan-2-ylcarbamothioate;carbamothioate
CID 87780648
di(undecyl)carbamothioic S-acid
CID 87619632
didodecylcarbamothioic S-acid
CID 87178989
3-oxo-N-pentyl-N-propan-2-ylbutanamide
CID 60952085
1-ethyl-1-methyl-3-pentyl-3-propan-2-ylurea
CID 116654960
butyl(propan-2-yl)carbamic acid
CID 87287717
N-dodecyl-N-propan-2-yltetradecan-1-amine
CID 87516029
cadmium(2+);bis(N-dodecyl-N-propan-2-ylcarbamodithioate)
CID 160525594
carbamothioic S-acid;dihexadecylcarbamothioic S-acid
CID 88597147
(2S)-2-(didecylamino)propanoic acid
CID 54553800
2-[di(undecyl)amino]propanoic acid
CID 101313686

Frequently Asked Questions

What is the IUPAC name of octadecyl(propan-2-yl)carbamothioic S-acid?
The IUPAC name of octadecyl(propan-2-yl)carbamothioic S-acid (CID 87780649) is octadecyl(propan-2-yl)carbamothioic S-acid.
What is the SMILES notation for octadecyl(propan-2-yl)carbamothioic S-acid?
The canonical SMILES for octadecyl(propan-2-yl)carbamothioic S-acid is CCCCCCCCCCCCCCCCCCN(C(=O)S)C(C)C.
What is the InChIKey of octadecyl(propan-2-yl)carbamothioic S-acid?
The InChIKey is CFDLPUDINGDHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45NOS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(21(2)3)22(24)25/h21H,4-20H2,1-3H3,(H,24,25).
What are the key properties of octadecyl(propan-2-yl)carbamothioic S-acid?
octadecyl(propan-2-yl)carbamothioic S-acid has a molecular weight of 371.68 g/mol, XLogP of 8.01, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl(propan-2-yl)carbamothioic S-acid is sourced from PubChem (CID 87780649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).