tert-butyl N-[6-[(4-fluorophenyl)carbamothioylamino]hexyl]carbamate

C18H28FN3O2S — CID 87779571

IUPACtert-butyl N-[6-[(4-fluorophenyl)carbamothioylamino]hexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCNC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C18H28FN3O2S/c1-18(2,3)24-17(23)21-13-7-5-4-6-12-20-16(25)22-15-10-8-14(19)9-11-15/h8-11H,4-7,12-13H2,1-3H3,(H,21,23)(H2,20,22,25)
InChIKeyHAELLMURLXNQQC-UHFFFAOYSA-N
MW369.51 g/mol
LogP4.20
Rot. Bonds8

About tert-butyl N-[6-[(4-fluorophenyl)carbamothioylamino]hexyl]carbamate

tert-butyl N-[6-[(4-fluorophenyl)carbamothioylamino]hexyl]carbamate (PubChem CID 87779571) has the molecular formula C18H28FN3O2S and a molecular weight of 369.51 g/mol. Its IUPAC name is tert-butyl N-[6-[(4-fluorophenyl)carbamothioylamino]hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[(4-fluorophenyl)carbamothioylamino]hexyl]carbamate
PubChem CID87779571
Molecular FormulaC18H28FN3O2S
Molecular Weight369.51 g/mol
Exact Mass369.19
IUPAC Nametert-butyl N-[6-[(4-fluorophenyl)carbamothioylamino]hexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCNC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C18H28FN3O2S/c1-18(2,3)24-17(23)21-13-7-5-4-6-12-20-16(25)22-15-10-8-14(19)9-11-15/h8-11H,4-7,12-13H2,1-3H3,(H,21,23)(H2,20,22,25)
InChIKeyHAELLMURLXNQQC-UHFFFAOYSA-N
XLogP4.20
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-3-[12-[(4-fluorophenyl)carbamothioylamino]dodecyl]thiourea
CID 4549456
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tert-butyl 4-[(4-tert-butylphenyl)carbamothioylamino]butanoate
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tert-butyl N-[2-[(2,6-difluorophenyl)carbamothioylamino]ethyl]carbamate
CID 84554082
tert-butyl N-[2-[(3-fluoro-4-nitrophenyl)carbamothioylamino]ethyl]carbamate
CID 84554423
tert-butyl N-[3-[(6-fluoro-3-pyridinyl)amino]propyl]carbamate
CID 107095376
tert-butyl N-[2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]carbamate
CID 71089085
tert-butyl N-[2-(4-acetamidoanilino)ethyl]carbamate
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benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamothioyl]carbamate
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tert-butyl N-[3-(4-fluorophenyl)sulfinylpropyl]carbamate
CID 142223161
tert-butyl N-[2-[4-[(4-fluorobenzoyl)amino]anilino]-2-oxoethyl]carbamate
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1-(4-fluorophenyl)-3-octadecylurea
CID 4518520

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[(4-fluorophenyl)carbamothioylamino]hexyl]carbamate?
The IUPAC name of tert-butyl N-[6-[(4-fluorophenyl)carbamothioylamino]hexyl]carbamate (CID 87779571) is tert-butyl N-[6-[(4-fluorophenyl)carbamothioylamino]hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[(4-fluorophenyl)carbamothioylamino]hexyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[(4-fluorophenyl)carbamothioylamino]hexyl]carbamate is CC(C)(C)OC(=O)NCCCCCCNC(=S)Nc1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[6-[(4-fluorophenyl)carbamothioylamino]hexyl]carbamate?
The InChIKey is HAELLMURLXNQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN3O2S/c1-18(2,3)24-17(23)21-13-7-5-4-6-12-20-16(25)22-15-10-8-14(19)9-11-15/h8-11H,4-7,12-13H2,1-3H3,(H,21,23)(H2,20,22,25).
What are the key properties of tert-butyl N-[6-[(4-fluorophenyl)carbamothioylamino]hexyl]carbamate?
tert-butyl N-[6-[(4-fluorophenyl)carbamothioylamino]hexyl]carbamate has a molecular weight of 369.51 g/mol, XLogP of 4.20, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[(4-fluorophenyl)carbamothioylamino]hexyl]carbamate is sourced from PubChem (CID 87779571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).