N-[(1R)-2,2,2-trichloro-1-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioylamino]ethyl]dodecanamide

C19H34Cl3N3O3S2 — CID 98116999

IUPACN-[(1R)-2,2,2-trichloro-1-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioylamino]ethyl]dodecanamide
SMILESCCCCCCCCCCCC(=O)N[C@H](NC(=S)N[C@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl
InChIInChI=1S/C19H34Cl3N3O3S2/c1-2-3-4-5-6-7-8-9-10-11-16(26)24-17(19(20,21)22)25-18(29)23-15-12-13-30(27,28)14-15/h15,17H,2-14H2,1H3,(H,24,26)(H2,23,25,29)/t15-,17+/m0/s1
InChIKeySVKREBKHKOCTIE-DOTOQJQBSA-N
MW522.99 g/mol
LogP4.37
Rot. Bonds13

About N-[(1R)-2,2,2-trichloro-1-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioylamino]ethyl]dodecanamide

N-[(1R)-2,2,2-trichloro-1-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioylamino]ethyl]dodecanamide (PubChem CID 98116999) has the molecular formula C19H34Cl3N3O3S2 and a molecular weight of 522.99 g/mol. Its IUPAC name is N-[(1R)-2,2,2-trichloro-1-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioylamino]ethyl]dodecanamide.

Molecular Properties

Compound NameN-[(1R)-2,2,2-trichloro-1-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioylamino]ethyl]dodecanamide
PubChem CID98116999
Molecular FormulaC19H34Cl3N3O3S2
Molecular Weight522.99 g/mol
Exact Mass521.11
IUPAC NameN-[(1R)-2,2,2-trichloro-1-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioylamino]ethyl]dodecanamide
SMILESCCCCCCCCCCCC(=O)N[C@H](NC(=S)N[C@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl
InChIInChI=1S/C19H34Cl3N3O3S2/c1-2-3-4-5-6-7-8-9-10-11-16(26)24-17(19(20,21)22)25-18(29)23-15-12-13-30(27,28)14-15/h15,17H,2-14H2,1H3,(H,24,26)(H2,23,25,29)/t15-,17+/m0/s1
InChIKeySVKREBKHKOCTIE-DOTOQJQBSA-N
XLogP4.37
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.99
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[(1R)-2,2,2-trichloro-1-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioylamino]ethyl]dodecanamide 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

N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]octadecanamide
CID 4194338
N-[(1R)-2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]hexadecanamide
CID 98131982
N-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]tetradecanamide
CID 4090269
N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]nonanamide
CID 98160970
N-(1,1-dioxothiolan-3-yl)butanamide
CID 18573523
N-[(1S)-2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]hexadecanamide
CID 99692880
octyl N-(1,1-dioxothiolan-3-yl)carbamodithioate
CID 3347206
1-(1,1-dioxothiolan-3-yl)-3-propylthiourea
CID 74645340
6-[(1,1-dioxothiolan-3-yl)amino]-6-oxohexanoic acid
CID 43529555
N-(2,2,2-trichloro-1-hydroxyethyl)decanamide
CID 21176444
N-(2,2,2-trichloro-1-hydroxyethyl)octanamide
CID 2833337
7-amino-N-(1,1-dioxothiolan-3-yl)heptanamide
CID 24710783

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2,2,2-trichloro-1-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioylamino]ethyl]dodecanamide?
The IUPAC name of N-[(1R)-2,2,2-trichloro-1-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioylamino]ethyl]dodecanamide (CID 98116999) is N-[(1R)-2,2,2-trichloro-1-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioylamino]ethyl]dodecanamide.
What is the SMILES notation for N-[(1R)-2,2,2-trichloro-1-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioylamino]ethyl]dodecanamide?
The canonical SMILES for N-[(1R)-2,2,2-trichloro-1-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioylamino]ethyl]dodecanamide is CCCCCCCCCCCC(=O)N[C@H](NC(=S)N[C@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl.
What is the InChIKey of N-[(1R)-2,2,2-trichloro-1-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioylamino]ethyl]dodecanamide?
The InChIKey is SVKREBKHKOCTIE-DOTOQJQBSA-N. The full InChI is InChI=1S/C19H34Cl3N3O3S2/c1-2-3-4-5-6-7-8-9-10-11-16(26)24-17(19(20,21)22)25-18(29)23-15-12-13-30(27,28)14-15/h15,17H,2-14H2,1H3,(H,24,26)(H2,23,25,29)/t15-,17+/m0/s1.
What are the key properties of N-[(1R)-2,2,2-trichloro-1-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioylamino]ethyl]dodecanamide?
N-[(1R)-2,2,2-trichloro-1-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioylamino]ethyl]dodecanamide has a molecular weight of 522.99 g/mol, XLogP of 4.37, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2,2,2-trichloro-1-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioylamino]ethyl]dodecanamide is sourced from PubChem (CID 98116999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).