1-[(2S)-5-(diethylamino)pentan-2-yl]-3-[4-(difluoromethoxy)phenyl]thiourea

C17H27F2N3OS — CID 7775054

IUPAC1-[(2S)-5-(diethylamino)pentan-2-yl]-3-[4-(difluoromethoxy)phenyl]thiourea
SMILESCCN(CC)CCC[C@H](C)NC(=S)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C17H27F2N3OS/c1-4-22(5-2)12-6-7-13(3)20-17(24)21-14-8-10-15(11-9-14)23-16(18)19/h8-11,13,16H,4-7,12H2,1-3H3,(H2,20,21,24)/t13-/m0/s1
InChIKeyYALRSUWNXQHUIK-ZDUSSCGKSA-N
MW359.49 g/mol
LogP4.08
Rot. Bonds10

About 1-[(2S)-5-(diethylamino)pentan-2-yl]-3-[4-(difluoromethoxy)phenyl]thiourea

1-[(2S)-5-(diethylamino)pentan-2-yl]-3-[4-(difluoromethoxy)phenyl]thiourea (PubChem CID 7775054) has the molecular formula C17H27F2N3OS and a molecular weight of 359.49 g/mol. Its IUPAC name is 1-[(2S)-5-(diethylamino)pentan-2-yl]-3-[4-(difluoromethoxy)phenyl]thiourea.

Molecular Properties

Compound Name1-[(2S)-5-(diethylamino)pentan-2-yl]-3-[4-(difluoromethoxy)phenyl]thiourea
PubChem CID7775054
Molecular FormulaC17H27F2N3OS
Molecular Weight359.49 g/mol
Exact Mass359.18
IUPAC Name1-[(2S)-5-(diethylamino)pentan-2-yl]-3-[4-(difluoromethoxy)phenyl]thiourea
SMILESCCN(CC)CCC[C@H](C)NC(=S)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C17H27F2N3OS/c1-4-22(5-2)12-6-7-13(3)20-17(24)21-14-8-10-15(11-9-14)23-16(18)19/h8-11,13,16H,4-7,12H2,1-3H3,(H2,20,21,24)/t13-/m0/s1
InChIKeyYALRSUWNXQHUIK-ZDUSSCGKSA-N
XLogP4.08
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(4S)-4-[[4-(difluoromethoxy)phenyl]carbamothioylamino]pentyl]-diethylazanium
CID 7775053
1-[4-(difluoromethoxy)phenyl]-3-[(1S)-1-phenylbutyl]thiourea
CID 9231601
1-[4-(difluoromethoxy)phenyl]-3-[(2R)-1-hydroxybutan-2-yl]thiourea
CID 8624694
1-[4-(difluoromethoxy)phenyl]-3-(3-propan-2-yloxypropyl)thiourea
CID 2108445
3-[4-(difluoromethoxy)phenyl]-1-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-1-methylthiourea
CID 2368158
3-[[4-(difluoromethoxy)phenyl]carbamothioylamino]propyl-diethylazanium
CID 8615116
4-(difluoromethoxy)-N-heptan-2-ylaniline
CID 43099613
1-[4-(difluoromethoxy)phenyl]-3-(1-hydroxy-2-methylpropan-2-yl)thiourea
CID 8626736
2-[[4-(difluoromethoxy)phenyl]carbamothioylamino]ethyl-diethylazanium
CID 8619731
1-[4-(difluoromethoxy)phenyl]-3-(3-methylsulfanylpropyl)thiourea
CID 8616347
1-[4-(difluoromethoxy)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 8628147
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[4-(dimethylamino)phenyl]thiourea
CID 5018958

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-5-(diethylamino)pentan-2-yl]-3-[4-(difluoromethoxy)phenyl]thiourea?
The IUPAC name of 1-[(2S)-5-(diethylamino)pentan-2-yl]-3-[4-(difluoromethoxy)phenyl]thiourea (CID 7775054) is 1-[(2S)-5-(diethylamino)pentan-2-yl]-3-[4-(difluoromethoxy)phenyl]thiourea.
What is the SMILES notation for 1-[(2S)-5-(diethylamino)pentan-2-yl]-3-[4-(difluoromethoxy)phenyl]thiourea?
The canonical SMILES for 1-[(2S)-5-(diethylamino)pentan-2-yl]-3-[4-(difluoromethoxy)phenyl]thiourea is CCN(CC)CCC[C@H](C)NC(=S)Nc1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[(2S)-5-(diethylamino)pentan-2-yl]-3-[4-(difluoromethoxy)phenyl]thiourea?
The InChIKey is YALRSUWNXQHUIK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H27F2N3OS/c1-4-22(5-2)12-6-7-13(3)20-17(24)21-14-8-10-15(11-9-14)23-16(18)19/h8-11,13,16H,4-7,12H2,1-3H3,(H2,20,21,24)/t13-/m0/s1.
What are the key properties of 1-[(2S)-5-(diethylamino)pentan-2-yl]-3-[4-(difluoromethoxy)phenyl]thiourea?
1-[(2S)-5-(diethylamino)pentan-2-yl]-3-[4-(difluoromethoxy)phenyl]thiourea has a molecular weight of 359.49 g/mol, XLogP of 4.08, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-5-(diethylamino)pentan-2-yl]-3-[4-(difluoromethoxy)phenyl]thiourea is sourced from PubChem (CID 7775054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).