1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-(methylamino)cyclohexyl]thiourea

C16H19F6N3S — CID 89376069

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-(methylamino)cyclohexyl]thiourea
SMILESCN[C@@H]1CCCC[C@H]1NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H19F6N3S/c1-23-12-4-2-3-5-13(12)25-14(26)24-11-7-9(15(17,18)19)6-10(8-11)16(20,21)22/h6-8,12-13,23H,2-5H2,1H3,(H2,24,25,26)/t12-,13-/m1/s1
InChIKeyCBFTXPBPYPAARR-CHWSQXEVSA-N
MW399.40 g/mol
LogP4.54
Rot. Bonds3

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-(methylamino)cyclohexyl]thiourea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-(methylamino)cyclohexyl]thiourea (PubChem CID 89376069) has the molecular formula C16H19F6N3S and a molecular weight of 399.40 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-(methylamino)cyclohexyl]thiourea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-(methylamino)cyclohexyl]thiourea
PubChem CID89376069
Molecular FormulaC16H19F6N3S
Molecular Weight399.40 g/mol
Exact Mass399.12
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-(methylamino)cyclohexyl]thiourea
SMILESCN[C@@H]1CCCC[C@H]1NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H19F6N3S/c1-23-12-4-2-3-5-13(12)25-14(26)24-11-7-9(15(17,18)19)6-10(8-11)16(20,21)22/h6-8,12-13,23H,2-5H2,1H3,(H2,24,25,26)/t12-,13-/m1/s1
InChIKeyCBFTXPBPYPAARR-CHWSQXEVSA-N
XLogP4.54
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-(methylamino)cyclohexyl]thiourea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-(methylamino)cyclohexyl]thiourea (CID 89376069) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-(methylamino)cyclohexyl]thiourea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-(methylamino)cyclohexyl]thiourea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-(methylamino)cyclohexyl]thiourea is CN[C@@H]1CCCC[C@H]1NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-(methylamino)cyclohexyl]thiourea?
The InChIKey is CBFTXPBPYPAARR-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H19F6N3S/c1-23-12-4-2-3-5-13(12)25-14(26)24-11-7-9(15(17,18)19)6-10(8-11)16(20,21)22/h6-8,12-13,23H,2-5H2,1H3,(H2,24,25,26)/t12-,13-/m1/s1.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-(methylamino)cyclohexyl]thiourea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-(methylamino)cyclohexyl]thiourea has a molecular weight of 399.40 g/mol, XLogP of 4.54, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2R)-2-(methylamino)cyclohexyl]thiourea is sourced from PubChem (CID 89376069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).