(2S)-N-(2-adamantylcarbamothioyl)-2-(2,4-dichlorophenoxy)propanamide

C20H24Cl2N2O2S — CID 27059827

IUPAC(2S)-N-(2-adamantylcarbamothioyl)-2-(2,4-dichlorophenoxy)propanamide
SMILESC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H24Cl2N2O2S/c1-10(26-17-3-2-15(21)9-16(17)22)19(25)24-20(27)23-18-13-5-11-4-12(7-13)8-14(18)6-11/h2-3,9-14,18H,4-8H2,1H3,(H2,23,24,25,27)/t10-,11?,12?,13?,14?,18?/m0/s1
InChIKeyIMWHGYBSZZVLLN-SYSDIAMWSA-N
MW427.40 g/mol
LogP4.58
Rot. Bonds4

About (2S)-N-(2-adamantylcarbamothioyl)-2-(2,4-dichlorophenoxy)propanamide

(2S)-N-(2-adamantylcarbamothioyl)-2-(2,4-dichlorophenoxy)propanamide (PubChem CID 27059827) has the molecular formula C20H24Cl2N2O2S and a molecular weight of 427.40 g/mol. Its IUPAC name is (2S)-N-(2-adamantylcarbamothioyl)-2-(2,4-dichlorophenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-(2-adamantylcarbamothioyl)-2-(2,4-dichlorophenoxy)propanamide
PubChem CID27059827
Molecular FormulaC20H24Cl2N2O2S
Molecular Weight427.40 g/mol
Exact Mass426.09
IUPAC Name(2S)-N-(2-adamantylcarbamothioyl)-2-(2,4-dichlorophenoxy)propanamide
SMILESC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H24Cl2N2O2S/c1-10(26-17-3-2-15(21)9-16(17)22)19(25)24-20(27)23-18-13-5-11-4-12(7-13)8-14(18)6-11/h2-3,9-14,18H,4-8H2,1H3,(H2,23,24,25,27)/t10-,11?,12?,13?,14?,18?/m0/s1
InChIKeyIMWHGYBSZZVLLN-SYSDIAMWSA-N
XLogP4.58
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.40
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dichlorophenoxy)-N-(2-methylpropylcarbamothioyl)propanamide
CID 3607106
(2R)-N-cyclopropyl-2-(2,4-dichlorophenoxy)propanamide
CID 898786
(2S)-N-cyclopropyl-2-(2,4-dichlorophenoxy)propanamide
CID 898785
N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
CID 4500273
2-(2,4-dichlorophenoxy)-N-[(2,4-dimethoxyphenyl)carbamothioyl]propanamide
CID 3988622
2-(2,4-dichlorophenoxy)-N-(pyrrolidine-1-carbothioyl)propanamide
CID 5191764
1-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-methylthiourea
CID 40640579
2-(2,4-dichlorophenoxy)-N-[(3,4-dimethylphenyl)carbamothioyl]propanamide
CID 5181953
N-(benzylcarbamothioyl)-2-(2,4-dichlorophenoxy)propanamide
CID 5188319
2-(2,4-dichlorophenoxy)-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]propanamide
CID 111661668
N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
CID 5137130
(2R)-N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2,4-dichlorophenoxy)propanamide
CID 98193770

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-adamantylcarbamothioyl)-2-(2,4-dichlorophenoxy)propanamide?
The IUPAC name of (2S)-N-(2-adamantylcarbamothioyl)-2-(2,4-dichlorophenoxy)propanamide (CID 27059827) is (2S)-N-(2-adamantylcarbamothioyl)-2-(2,4-dichlorophenoxy)propanamide.
What is the SMILES notation for (2S)-N-(2-adamantylcarbamothioyl)-2-(2,4-dichlorophenoxy)propanamide?
The canonical SMILES for (2S)-N-(2-adamantylcarbamothioyl)-2-(2,4-dichlorophenoxy)propanamide is C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of (2S)-N-(2-adamantylcarbamothioyl)-2-(2,4-dichlorophenoxy)propanamide?
The InChIKey is IMWHGYBSZZVLLN-SYSDIAMWSA-N. The full InChI is InChI=1S/C20H24Cl2N2O2S/c1-10(26-17-3-2-15(21)9-16(17)22)19(25)24-20(27)23-18-13-5-11-4-12(7-13)8-14(18)6-11/h2-3,9-14,18H,4-8H2,1H3,(H2,23,24,25,27)/t10-,11?,12?,13?,14?,18?/m0/s1.
What are the key properties of (2S)-N-(2-adamantylcarbamothioyl)-2-(2,4-dichlorophenoxy)propanamide?
(2S)-N-(2-adamantylcarbamothioyl)-2-(2,4-dichlorophenoxy)propanamide has a molecular weight of 427.40 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-adamantylcarbamothioyl)-2-(2,4-dichlorophenoxy)propanamide is sourced from PubChem (CID 27059827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).