1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-propan-2-ylthiourea

C10H12ClF3N4S — CID 8896039

IUPAC1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C10H12ClF3N4S/c1-5(2)16-9(19)18-17-8-7(11)3-6(4-15-8)10(12,13)14/h3-5H,1-2H3,(H,15,17)(H2,16,18,19)
InChIKeyLFGWXHZKSBAXAM-UHFFFAOYSA-N
MW312.75 g/mol
LogP2.95
Rot. Bonds3

About 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-propan-2-ylthiourea

1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-propan-2-ylthiourea (PubChem CID 8896039) has the molecular formula C10H12ClF3N4S and a molecular weight of 312.75 g/mol. Its IUPAC name is 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-propan-2-ylthiourea
PubChem CID8896039
Molecular FormulaC10H12ClF3N4S
Molecular Weight312.75 g/mol
Exact Mass312.04
IUPAC Name1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C10H12ClF3N4S/c1-5(2)16-9(19)18-17-8-7(11)3-6(4-15-8)10(12,13)14/h3-5H,1-2H3,(H,15,17)(H2,16,18,19)
InChIKeyLFGWXHZKSBAXAM-UHFFFAOYSA-N
XLogP2.95
TPSA48.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-propan-2-ylthiourea?
The IUPAC name of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-propan-2-ylthiourea (CID 8896039) is 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-propan-2-ylthiourea is CC(C)NC(=S)NNc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-propan-2-ylthiourea?
The InChIKey is LFGWXHZKSBAXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClF3N4S/c1-5(2)16-9(19)18-17-8-7(11)3-6(4-15-8)10(12,13)14/h3-5H,1-2H3,(H,15,17)(H2,16,18,19).
What are the key properties of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-propan-2-ylthiourea?
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-propan-2-ylthiourea has a molecular weight of 312.75 g/mol, XLogP of 2.95, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-propan-2-ylthiourea is sourced from PubChem (CID 8896039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).