[[4-[[(1R)-3-benzylcyclopentyl]-methylamino]-2,5-difluorophenyl]methylideneamino]thiourea

C21H24F2N4S — CID 90935758

IUPAC[[4-[[(1R)-3-benzylcyclopentyl]-methylamino]-2,5-difluorophenyl]methylideneamino]thiourea
SMILESCN(c1cc(F)c(C=NNC(N)=S)cc1F)[C@@H]1CCC(Cc2ccccc2)C1
InChIInChI=1S/C21H24F2N4S/c1-27(17-8-7-15(10-17)9-14-5-3-2-4-6-14)20-12-18(22)16(11-19(20)23)13-25-26-21(24)28/h2-6,11-13,15,17H,7-10H2,1H3,(H3,24,26,28)/t15?,17-/m1/s1
InChIKeyXDWXRVYOIWYMJX-OMOCHNIRSA-N
MW402.51 g/mol
LogP3.98
Rot. Bonds6

About [[4-[[(1R)-3-benzylcyclopentyl]-methylamino]-2,5-difluorophenyl]methylideneamino]thiourea

[[4-[[(1R)-3-benzylcyclopentyl]-methylamino]-2,5-difluorophenyl]methylideneamino]thiourea (PubChem CID 90935758) has the molecular formula C21H24F2N4S and a molecular weight of 402.51 g/mol. Its IUPAC name is [[4-[[(1R)-3-benzylcyclopentyl]-methylamino]-2,5-difluorophenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[4-[[(1R)-3-benzylcyclopentyl]-methylamino]-2,5-difluorophenyl]methylideneamino]thiourea
PubChem CID90935758
Molecular FormulaC21H24F2N4S
Molecular Weight402.51 g/mol
Exact Mass402.17
IUPAC Name[[4-[[(1R)-3-benzylcyclopentyl]-methylamino]-2,5-difluorophenyl]methylideneamino]thiourea
SMILESCN(c1cc(F)c(C=NNC(N)=S)cc1F)[C@@H]1CCC(Cc2ccccc2)C1
InChIInChI=1S/C21H24F2N4S/c1-27(17-8-7-15(10-17)9-14-5-3-2-4-6-14)20-12-18(22)16(11-19(20)23)13-25-26-21(24)28/h2-6,11-13,15,17H,7-10H2,1H3,(H3,24,26,28)/t15?,17-/m1/s1
InChIKeyXDWXRVYOIWYMJX-OMOCHNIRSA-N
XLogP3.98
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[4-[[(1R)-3-benzylcyclopentyl]-methylamino]-2,5-difluorophenyl]methylideneamino]thiourea?
The IUPAC name of [[4-[[(1R)-3-benzylcyclopentyl]-methylamino]-2,5-difluorophenyl]methylideneamino]thiourea (CID 90935758) is [[4-[[(1R)-3-benzylcyclopentyl]-methylamino]-2,5-difluorophenyl]methylideneamino]thiourea.
What is the SMILES notation for [[4-[[(1R)-3-benzylcyclopentyl]-methylamino]-2,5-difluorophenyl]methylideneamino]thiourea?
The canonical SMILES for [[4-[[(1R)-3-benzylcyclopentyl]-methylamino]-2,5-difluorophenyl]methylideneamino]thiourea is CN(c1cc(F)c(C=NNC(N)=S)cc1F)[C@@H]1CCC(Cc2ccccc2)C1.
What is the InChIKey of [[4-[[(1R)-3-benzylcyclopentyl]-methylamino]-2,5-difluorophenyl]methylideneamino]thiourea?
The InChIKey is XDWXRVYOIWYMJX-OMOCHNIRSA-N. The full InChI is InChI=1S/C21H24F2N4S/c1-27(17-8-7-15(10-17)9-14-5-3-2-4-6-14)20-12-18(22)16(11-19(20)23)13-25-26-21(24)28/h2-6,11-13,15,17H,7-10H2,1H3,(H3,24,26,28)/t15?,17-/m1/s1.
What are the key properties of [[4-[[(1R)-3-benzylcyclopentyl]-methylamino]-2,5-difluorophenyl]methylideneamino]thiourea?
[[4-[[(1R)-3-benzylcyclopentyl]-methylamino]-2,5-difluorophenyl]methylideneamino]thiourea has a molecular weight of 402.51 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[[(1R)-3-benzylcyclopentyl]-methylamino]-2,5-difluorophenyl]methylideneamino]thiourea is sourced from PubChem (CID 90935758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).