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

C12H13ClFN3OS — CID 17372404

IUPAC1-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-cyclopropylthiourea
SMILESO=C(Cc1c(F)cccc1Cl)NNC(=S)NC1CC1
InChIInChI=1S/C12H13ClFN3OS/c13-9-2-1-3-10(14)8(9)6-11(18)16-17-12(19)15-7-4-5-7/h1-3,7H,4-6H2,(H,16,18)(H2,15,17,19)
InChIKeyZSVVESNJKMFFKA-UHFFFAOYSA-N
MW301.77 g/mol
LogP1.68
Rot. Bonds3

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

1-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-cyclopropylthiourea (PubChem CID 17372404) has the molecular formula C12H13ClFN3OS and a molecular weight of 301.77 g/mol. Its IUPAC name is 1-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-cyclopropylthiourea.

Molecular Properties

Compound Name1-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-cyclopropylthiourea
PubChem CID17372404
Molecular FormulaC12H13ClFN3OS
Molecular Weight301.77 g/mol
Exact Mass301.05
IUPAC Name1-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-cyclopropylthiourea
SMILESO=C(Cc1c(F)cccc1Cl)NNC(=S)NC1CC1
InChIInChI=1S/C12H13ClFN3OS/c13-9-2-1-3-10(14)8(9)6-11(18)16-17-12(19)15-7-4-5-7/h1-3,7H,4-6H2,(H,16,18)(H2,15,17,19)
InChIKeyZSVVESNJKMFFKA-UHFFFAOYSA-N
XLogP1.68
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-cyclopropylthiourea?
The IUPAC name of 1-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-cyclopropylthiourea (CID 17372404) is 1-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-cyclopropylthiourea.
What is the SMILES notation for 1-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-cyclopropylthiourea?
The canonical SMILES for 1-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-cyclopropylthiourea is O=C(Cc1c(F)cccc1Cl)NNC(=S)NC1CC1.
What is the InChIKey of 1-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-cyclopropylthiourea?
The InChIKey is ZSVVESNJKMFFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3OS/c13-9-2-1-3-10(14)8(9)6-11(18)16-17-12(19)15-7-4-5-7/h1-3,7H,4-6H2,(H,16,18)(H2,15,17,19).
What are the key properties of 1-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-cyclopropylthiourea?
1-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-cyclopropylthiourea has a molecular weight of 301.77 g/mol, XLogP of 1.68, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-cyclopropylthiourea is sourced from PubChem (CID 17372404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).