2-(cyclopropylcarbamothioylamino)-N-(2,6-dimethylphenyl)acetamide

C14H19N3OS — CID 8790894

IUPAC2-(cyclopropylcarbamothioylamino)-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CNC(=S)NC1CC1
InChIInChI=1S/C14H19N3OS/c1-9-4-3-5-10(2)13(9)17-12(18)8-15-14(19)16-11-6-7-11/h3-5,11H,6-8H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyNYNXAYBAUHWBHD-UHFFFAOYSA-N
MW277.39 g/mol
LogP1.87
Rot. Bonds4

About 2-(cyclopropylcarbamothioylamino)-N-(2,6-dimethylphenyl)acetamide

2-(cyclopropylcarbamothioylamino)-N-(2,6-dimethylphenyl)acetamide (PubChem CID 8790894) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 2-(cyclopropylcarbamothioylamino)-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-(cyclopropylcarbamothioylamino)-N-(2,6-dimethylphenyl)acetamide
PubChem CID8790894
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name2-(cyclopropylcarbamothioylamino)-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CNC(=S)NC1CC1
InChIInChI=1S/C14H19N3OS/c1-9-4-3-5-10(2)13(9)17-12(18)8-15-14(19)16-11-6-7-11/h3-5,11H,6-8H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyNYNXAYBAUHWBHD-UHFFFAOYSA-N
XLogP1.87
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-dimethylphenyl)-2-(methylcarbamothioylamino)acetamide
CID 8790815
[2-(cyclopropylamino)-2-oxoethyl]-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium
CID 9053607
N-(2,6-dimethylphenyl)-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]acetamide
CID 8790889
N-(2-bromophenyl)-2-(cyclopropylcarbamothioylamino)acetamide
CID 8788464
[2-(cyclopropylamino)-2-oxoethyl]-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium
CID 9053620
2-[2-(dimethylamino)ethylcarbamothioylamino]-N-(2,6-dimethylphenyl)acetamide
CID 8790877
N-(2,6-dimethylphenyl)-2-[(4-fluorophenyl)carbamothioylamino]acetamide
CID 8790825
N-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]cyclohexanecarboxamide
CID 17424471
2-(cyclopropylcarbamothioylamino)-N-methylacetamide
CID 115571221
1-(2-chloro-6-methylphenyl)-3-cyclopropylthiourea
CID 116509252
N-(2,6-dimethylphenyl)-2-(2-morpholin-4-ium-4-ylethylcarbamothioylamino)acetamide
CID 8790841
(2S)-N-cyclopropyl-2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]propanamide
CID 8557442

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylcarbamothioylamino)-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of 2-(cyclopropylcarbamothioylamino)-N-(2,6-dimethylphenyl)acetamide (CID 8790894) is 2-(cyclopropylcarbamothioylamino)-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-(cyclopropylcarbamothioylamino)-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-(cyclopropylcarbamothioylamino)-N-(2,6-dimethylphenyl)acetamide is Cc1cccc(C)c1NC(=O)CNC(=S)NC1CC1.
What is the InChIKey of 2-(cyclopropylcarbamothioylamino)-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is NYNXAYBAUHWBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-9-4-3-5-10(2)13(9)17-12(18)8-15-14(19)16-11-6-7-11/h3-5,11H,6-8H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-(cyclopropylcarbamothioylamino)-N-(2,6-dimethylphenyl)acetamide?
2-(cyclopropylcarbamothioylamino)-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 277.39 g/mol, XLogP of 1.87, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylcarbamothioylamino)-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 8790894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).