1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2S)-2-(dimethylamino)cyclohexyl]-1-sulfanylurea

C17H21F6N3OS — CID 87399458

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2S)-2-(dimethylamino)cyclohexyl]-1-sulfanylurea
SMILESCN(C)[C@H]1CCCCC1NC(=O)N(S)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H21F6N3OS/c1-25(2)14-6-4-3-5-13(14)24-15(27)26(28)12-8-10(16(18,19)20)7-11(9-12)17(21,22)23/h7-9,13-14,28H,3-6H2,1-2H3,(H,24,27)/t13?,14-/m0/s1
InChIKeySEDOJLIQWXPCCF-KZUDCZAMSA-N
MW429.43 g/mol
LogP4.96
Rot. Bonds3

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2S)-2-(dimethylamino)cyclohexyl]-1-sulfanylurea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2S)-2-(dimethylamino)cyclohexyl]-1-sulfanylurea (PubChem CID 87399458) has the molecular formula C17H21F6N3OS and a molecular weight of 429.43 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2S)-2-(dimethylamino)cyclohexyl]-1-sulfanylurea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2S)-2-(dimethylamino)cyclohexyl]-1-sulfanylurea
PubChem CID87399458
Molecular FormulaC17H21F6N3OS
Molecular Weight429.43 g/mol
Exact Mass429.13
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2S)-2-(dimethylamino)cyclohexyl]-1-sulfanylurea
SMILESCN(C)[C@H]1CCCCC1NC(=O)N(S)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H21F6N3OS/c1-25(2)14-6-4-3-5-13(14)24-15(27)26(28)12-8-10(16(18,19)20)7-11(9-12)17(21,22)23/h7-9,13-14,28H,3-6H2,1-2H3,(H,24,27)/t13?,14-/m0/s1
InChIKeySEDOJLIQWXPCCF-KZUDCZAMSA-N
XLogP4.96
TPSA35.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2S)-2-(dimethylamino)cyclohexyl]-1-sulfanylurea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2S)-2-(dimethylamino)cyclohexyl]-1-sulfanylurea (CID 87399458) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2S)-2-(dimethylamino)cyclohexyl]-1-sulfanylurea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2S)-2-(dimethylamino)cyclohexyl]-1-sulfanylurea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2S)-2-(dimethylamino)cyclohexyl]-1-sulfanylurea is CN(C)[C@H]1CCCCC1NC(=O)N(S)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2S)-2-(dimethylamino)cyclohexyl]-1-sulfanylurea?
The InChIKey is SEDOJLIQWXPCCF-KZUDCZAMSA-N. The full InChI is InChI=1S/C17H21F6N3OS/c1-25(2)14-6-4-3-5-13(14)24-15(27)26(28)12-8-10(16(18,19)20)7-11(9-12)17(21,22)23/h7-9,13-14,28H,3-6H2,1-2H3,(H,24,27)/t13?,14-/m0/s1.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2S)-2-(dimethylamino)cyclohexyl]-1-sulfanylurea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2S)-2-(dimethylamino)cyclohexyl]-1-sulfanylurea has a molecular weight of 429.43 g/mol, XLogP of 4.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1S,2S)-2-(dimethylamino)cyclohexyl]-1-sulfanylurea is sourced from PubChem (CID 87399458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).