1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2R)-1,7-dimethyl-7-(pyrrolidin-1-ylmethyl)-2-bicyclo[2.2.1]heptanyl]thiourea

C23H29F6N3S — CID 139247775

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2R)-1,7-dimethyl-7-(pyrrolidin-1-ylmethyl)-2-bicyclo[2.2.1]heptanyl]thiourea
SMILESCC1(CN2CCCC2)C2CCC1(C)[C@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C23H29F6N3S/c1-20-6-5-14(21(20,2)13-32-7-3-4-8-32)12-18(20)31-19(33)30-17-10-15(22(24,25)26)9-16(11-17)23(27,28)29/h9-11,14,18H,3-8,12-13H2,1-2H3,(H2,30,31,33)/t14?,18-,20?,21?/m1/s1
InChIKeyGURVMPVZRZJWAK-YIMQBZTOSA-N
MW493.56 g/mol
LogP6.30
Rot. Bonds4

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2R)-1,7-dimethyl-7-(pyrrolidin-1-ylmethyl)-2-bicyclo[2.2.1]heptanyl]thiourea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2R)-1,7-dimethyl-7-(pyrrolidin-1-ylmethyl)-2-bicyclo[2.2.1]heptanyl]thiourea (PubChem CID 139247775) has the molecular formula C23H29F6N3S and a molecular weight of 493.56 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2R)-1,7-dimethyl-7-(pyrrolidin-1-ylmethyl)-2-bicyclo[2.2.1]heptanyl]thiourea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2R)-1,7-dimethyl-7-(pyrrolidin-1-ylmethyl)-2-bicyclo[2.2.1]heptanyl]thiourea
PubChem CID139247775
Molecular FormulaC23H29F6N3S
Molecular Weight493.56 g/mol
Exact Mass493.20
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2R)-1,7-dimethyl-7-(pyrrolidin-1-ylmethyl)-2-bicyclo[2.2.1]heptanyl]thiourea
SMILESCC1(CN2CCCC2)C2CCC1(C)[C@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C23H29F6N3S/c1-20-6-5-14(21(20,2)13-32-7-3-4-8-32)12-18(20)31-19(33)30-17-10-15(22(24,25)26)9-16(11-17)23(27,28)29/h9-11,14,18H,3-8,12-13H2,1-2H3,(H2,30,31,33)/t14?,18-,20?,21?/m1/s1
InChIKeyGURVMPVZRZJWAK-YIMQBZTOSA-N
XLogP6.30
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.56
LogP ≤ 56.30
H-Bond Donors ≤ 52
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-[(2R)-1,7-dimethyl-7-(pyrrolidin-1-ylmethyl)-2-bicyclo[2.2.1]heptanyl]thiourea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2R)-1,7-dimethyl-7-(pyrrolidin-1-ylmethyl)-2-bicyclo[2.2.1]heptanyl]thiourea (CID 139247775) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2R)-1,7-dimethyl-7-(pyrrolidin-1-ylmethyl)-2-bicyclo[2.2.1]heptanyl]thiourea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2R)-1,7-dimethyl-7-(pyrrolidin-1-ylmethyl)-2-bicyclo[2.2.1]heptanyl]thiourea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2R)-1,7-dimethyl-7-(pyrrolidin-1-ylmethyl)-2-bicyclo[2.2.1]heptanyl]thiourea is CC1(CN2CCCC2)C2CCC1(C)[C@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2R)-1,7-dimethyl-7-(pyrrolidin-1-ylmethyl)-2-bicyclo[2.2.1]heptanyl]thiourea?
The InChIKey is GURVMPVZRZJWAK-YIMQBZTOSA-N. The full InChI is InChI=1S/C23H29F6N3S/c1-20-6-5-14(21(20,2)13-32-7-3-4-8-32)12-18(20)31-19(33)30-17-10-15(22(24,25)26)9-16(11-17)23(27,28)29/h9-11,14,18H,3-8,12-13H2,1-2H3,(H2,30,31,33)/t14?,18-,20?,21?/m1/s1.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2R)-1,7-dimethyl-7-(pyrrolidin-1-ylmethyl)-2-bicyclo[2.2.1]heptanyl]thiourea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2R)-1,7-dimethyl-7-(pyrrolidin-1-ylmethyl)-2-bicyclo[2.2.1]heptanyl]thiourea has a molecular weight of 493.56 g/mol, XLogP of 6.30, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2R)-1,7-dimethyl-7-(pyrrolidin-1-ylmethyl)-2-bicyclo[2.2.1]heptanyl]thiourea is sourced from PubChem (CID 139247775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).