1-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea

C14H19ClFN3O2S — CID 9329015

IUPAC1-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea
SMILESCOCCCNC(=S)N(C)NC(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C14H19ClFN3O2S/c1-19(14(22)17-7-4-8-21-2)18-13(20)9-10-11(15)5-3-6-12(10)16/h3,5-6H,4,7-9H2,1-2H3,(H,17,22)(H,18,20)
InChIKeyVBEAKBKEBJLMTA-UHFFFAOYSA-N
MW347.84 g/mol
LogP1.90
Rot. Bonds6

About 1-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea

1-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea (PubChem CID 9329015) has the molecular formula C14H19ClFN3O2S and a molecular weight of 347.84 g/mol. Its IUPAC name is 1-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea.

Molecular Properties

Compound Name1-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea
PubChem CID9329015
Molecular FormulaC14H19ClFN3O2S
Molecular Weight347.84 g/mol
Exact Mass347.09
IUPAC Name1-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea
SMILESCOCCCNC(=S)N(C)NC(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C14H19ClFN3O2S/c1-19(14(22)17-7-4-8-21-2)18-13(20)9-10-11(15)5-3-6-12(10)16/h3,5-6H,4,7-9H2,1-2H3,(H,17,22)(H,18,20)
InChIKeyVBEAKBKEBJLMTA-UHFFFAOYSA-N
XLogP1.90
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.84
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

Analyze 1-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea 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

2-(2-chloro-6-fluorophenyl)-N-[3-(dimethylamino)propyl]acetamide
CID 132964109
1-(2-chloro-6-fluorophenyl)-5-methoxypentan-2-one
CID 63023516
3,4-dichloro-N-[2-[2-(3-methoxypropylcarbamothioyl)-2-methylhydrazinyl]-2-oxoethyl]benzamide
CID 9329121
1-[[2-(4-fluorophenoxy)acetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea
CID 9330446
2-chloro-6-fluoro-N-[2-(3-methoxypropylamino)-2-oxoethyl]-N-methylbenzamide
CID 51307804
2-(2-chloro-6-fluorophenyl)-N-(1-methoxypropan-2-yl)acetamide
CID 3437888
2-(2-chloro-6-fluorophenyl)-N-(5-iodopentyl)acetamide
CID 107322545
5-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-2-methylpentanoic acid
CID 104682499
2-(2-chloro-6-fluorophenyl)-N-[3-(1-methylpiperidin-4-yl)oxypropyl]acetamide
CID 91792907
2-(2-chloro-6-fluorophenyl)-N-(5-chloro-4-methylpentyl)acetamide
CID 106156758
2-(2-chloro-6-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 7769079
2-[(2-chloro-6-fluorophenyl)methylamino]-N-(2-methoxyethyl)acetamide
CID 112683507

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea?
The IUPAC name of 1-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea (CID 9329015) is 1-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea.
What is the SMILES notation for 1-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea?
The canonical SMILES for 1-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea is COCCCNC(=S)N(C)NC(=O)Cc1c(F)cccc1Cl.
What is the InChIKey of 1-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea?
The InChIKey is VBEAKBKEBJLMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFN3O2S/c1-19(14(22)17-7-4-8-21-2)18-13(20)9-10-11(15)5-3-6-12(10)16/h3,5-6H,4,7-9H2,1-2H3,(H,17,22)(H,18,20).
What are the key properties of 1-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea?
1-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea has a molecular weight of 347.84 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea is sourced from PubChem (CID 9329015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).