1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea

C14H18ClF3N4S — CID 8624476

IUPAC1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea
SMILESC[C@@H]1CCCC[C@@H]1NC(=S)NNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H18ClF3N4S/c1-8-4-2-3-5-11(8)20-13(23)22-21-12-10(15)6-9(7-19-12)14(16,17)18/h6-8,11H,2-5H2,1H3,(H,19,21)(H2,20,22,23)/t8-,11+/m1/s1
InChIKeyXQFLEBFCKOPZID-KCJUWKMLSA-N
MW366.84 g/mol
LogP4.12
Rot. Bonds3

About 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea

1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea (PubChem CID 8624476) has the molecular formula C14H18ClF3N4S and a molecular weight of 366.84 g/mol. Its IUPAC name is 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea
PubChem CID8624476
Molecular FormulaC14H18ClF3N4S
Molecular Weight366.84 g/mol
Exact Mass366.09
IUPAC Name1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea
SMILESC[C@@H]1CCCC[C@@H]1NC(=S)NNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H18ClF3N4S/c1-8-4-2-3-5-11(8)20-13(23)22-21-12-10(15)6-9(7-19-12)14(16,17)18/h6-8,11H,2-5H2,1H3,(H,19,21)(H2,20,22,23)/t8-,11+/m1/s1
InChIKeyXQFLEBFCKOPZID-KCJUWKMLSA-N
XLogP4.12
TPSA48.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.84
LogP ≤ 54.12
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-[(1S,2R)-2-methylcyclohexyl]thiourea?
The IUPAC name of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea (CID 8624476) is 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea.
What is the SMILES notation for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea?
The canonical SMILES for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea is C[C@@H]1CCCC[C@@H]1NC(=S)NNc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea?
The InChIKey is XQFLEBFCKOPZID-KCJUWKMLSA-N. The full InChI is InChI=1S/C14H18ClF3N4S/c1-8-4-2-3-5-11(8)20-13(23)22-21-12-10(15)6-9(7-19-12)14(16,17)18/h6-8,11H,2-5H2,1H3,(H,19,21)(H2,20,22,23)/t8-,11+/m1/s1.
What are the key properties of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea?
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea has a molecular weight of 366.84 g/mol, XLogP of 4.12, 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-[(1S,2R)-2-methylcyclohexyl]thiourea is sourced from PubChem (CID 8624476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).