[(4S)-4-[[4-(difluoromethoxy)phenyl]carbamothioylamino]pentyl]-diethylazanium

C17H28F2N3OS+ — CID 7775053

IUPAC[(4S)-4-[[4-(difluoromethoxy)phenyl]carbamothioylamino]pentyl]-diethylazanium
SMILESCC[NH+](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)/p+1/t13-/m0/s1
InChIKeyYALRSUWNXQHUIK-ZDUSSCGKSA-O
MW360.49 g/mol
LogP2.67
Rot. Bonds10

About [(4S)-4-[[4-(difluoromethoxy)phenyl]carbamothioylamino]pentyl]-diethylazanium

[(4S)-4-[[4-(difluoromethoxy)phenyl]carbamothioylamino]pentyl]-diethylazanium (PubChem CID 7775053) has the molecular formula C17H28F2N3OS+ and a molecular weight of 360.49 g/mol. Its IUPAC name is [(4S)-4-[[4-(difluoromethoxy)phenyl]carbamothioylamino]pentyl]-diethylazanium.

Molecular Properties

Compound Name[(4S)-4-[[4-(difluoromethoxy)phenyl]carbamothioylamino]pentyl]-diethylazanium
PubChem CID7775053
Molecular FormulaC17H28F2N3OS+
Molecular Weight360.49 g/mol
Exact Mass360.19
IUPAC Name[(4S)-4-[[4-(difluoromethoxy)phenyl]carbamothioylamino]pentyl]-diethylazanium
SMILESCC[NH+](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)/p+1/t13-/m0/s1
InChIKeyYALRSUWNXQHUIK-ZDUSSCGKSA-O
XLogP2.67
TPSA37.73 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(difluoromethoxy)phenyl]carbamothioylamino]propyl-diethylazanium
CID 8615116
1-[(2S)-5-(diethylamino)pentan-2-yl]-3-[4-(difluoromethoxy)phenyl]thiourea
CID 7775054
2-[[4-(difluoromethoxy)phenyl]carbamothioylamino]ethyl-diethylazanium
CID 8619731
1-[4-(difluoromethoxy)phenyl]-3-[(2R)-1-hydroxybutan-2-yl]thiourea
CID 8624694
1-[4-(difluoromethoxy)phenyl]-3-[(1S)-1-phenylbutyl]thiourea
CID 9231601
1-[4-(difluoromethoxy)phenyl]-3-(3-propan-2-yloxypropyl)thiourea
CID 2108445
1-(4-bromophenyl)-3-(6-methylheptan-2-yl)thiourea
CID 19652386
4-(difluoromethoxy)-N-heptan-2-ylaniline
CID 43099613
1-[4-(difluoromethoxy)phenyl]-3-(1-hydroxy-2-methylpropan-2-yl)thiourea
CID 8626736
1-[4-(difluoromethoxy)phenyl]-3-(3-methylsulfanylpropyl)thiourea
CID 8616347
1-[4-(difluoromethoxy)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 8628147
3-[4-(difluoromethoxy)phenyl]-1-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-1-methylthiourea
CID 2368158

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[[4-(difluoromethoxy)phenyl]carbamothioylamino]pentyl]-diethylazanium?
The IUPAC name of [(4S)-4-[[4-(difluoromethoxy)phenyl]carbamothioylamino]pentyl]-diethylazanium (CID 7775053) is [(4S)-4-[[4-(difluoromethoxy)phenyl]carbamothioylamino]pentyl]-diethylazanium.
What is the SMILES notation for [(4S)-4-[[4-(difluoromethoxy)phenyl]carbamothioylamino]pentyl]-diethylazanium?
The canonical SMILES for [(4S)-4-[[4-(difluoromethoxy)phenyl]carbamothioylamino]pentyl]-diethylazanium is CC[NH+](CC)CCC[C@H](C)NC(=S)Nc1ccc(OC(F)F)cc1.
What is the InChIKey of [(4S)-4-[[4-(difluoromethoxy)phenyl]carbamothioylamino]pentyl]-diethylazanium?
The InChIKey is YALRSUWNXQHUIK-ZDUSSCGKSA-O. 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)/p+1/t13-/m0/s1.
What are the key properties of [(4S)-4-[[4-(difluoromethoxy)phenyl]carbamothioylamino]pentyl]-diethylazanium?
[(4S)-4-[[4-(difluoromethoxy)phenyl]carbamothioylamino]pentyl]-diethylazanium has a molecular weight of 360.49 g/mol, XLogP of 2.67, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[[4-(difluoromethoxy)phenyl]carbamothioylamino]pentyl]-diethylazanium is sourced from PubChem (CID 7775053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).