4-[2-[[(4-methoxy-2-propan-2-ylanilino)-sulfanylmethyl]amino]cyclopropyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide

C29H32F3N5O2S — CID 134228466

IUPAC4-[2-[[(4-methoxy-2-propan-2-ylanilino)-sulfanylmethyl]amino]cyclopropyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide
SMILESCOc1ccc(NC(S)NC2CC2c2ccc(/C(N)=N/C=N/c3ccc(OC(F)(F)F)cc3)cc2)c(C(C)C)c1
InChIInChI=1S/C29H32F3N5O2S/c1-17(2)23-14-22(38-3)12-13-25(23)36-28(40)37-26-15-24(26)18-4-6-19(7-5-18)27(33)35-16-34-20-8-10-21(11-9-20)39-29(30,31)32/h4-14,16-17,24,26,28,36-37,40H,15H2,1-3H3,(H2,33,34,35)
InChIKeyJEDYQRXGWPIPQY-UHFFFAOYSA-N
MW571.67 g/mol
LogP6.55
Rot. Bonds11

About 4-[2-[[(4-methoxy-2-propan-2-ylanilino)-sulfanylmethyl]amino]cyclopropyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide

4-[2-[[(4-methoxy-2-propan-2-ylanilino)-sulfanylmethyl]amino]cyclopropyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide (PubChem CID 134228466) has the molecular formula C29H32F3N5O2S and a molecular weight of 571.67 g/mol. Its IUPAC name is 4-[2-[[(4-methoxy-2-propan-2-ylanilino)-sulfanylmethyl]amino]cyclopropyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[2-[[(4-methoxy-2-propan-2-ylanilino)-sulfanylmethyl]amino]cyclopropyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide
PubChem CID134228466
Molecular FormulaC29H32F3N5O2S
Molecular Weight571.67 g/mol
Exact Mass571.22
IUPAC Name4-[2-[[(4-methoxy-2-propan-2-ylanilino)-sulfanylmethyl]amino]cyclopropyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide
SMILESCOc1ccc(NC(S)NC2CC2c2ccc(/C(N)=N/C=N/c3ccc(OC(F)(F)F)cc3)cc2)c(C(C)C)c1
InChIInChI=1S/C29H32F3N5O2S/c1-17(2)23-14-22(38-3)12-13-25(23)36-28(40)37-26-15-24(26)18-4-6-19(7-5-18)27(33)35-16-34-20-8-10-21(11-9-20)39-29(30,31)32/h4-14,16-17,24,26,28,36-37,40H,15H2,1-3H3,(H2,33,34,35)
InChIKeyJEDYQRXGWPIPQY-UHFFFAOYSA-N
XLogP6.55
TPSA93.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.67
LogP ≤ 56.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(4-methoxy-2-propan-2-ylanilino)-sulfanylmethyl]amino]cyclopropyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide?
The IUPAC name of 4-[2-[[(4-methoxy-2-propan-2-ylanilino)-sulfanylmethyl]amino]cyclopropyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide (CID 134228466) is 4-[2-[[(4-methoxy-2-propan-2-ylanilino)-sulfanylmethyl]amino]cyclopropyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide.
What is the SMILES notation for 4-[2-[[(4-methoxy-2-propan-2-ylanilino)-sulfanylmethyl]amino]cyclopropyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide?
The canonical SMILES for 4-[2-[[(4-methoxy-2-propan-2-ylanilino)-sulfanylmethyl]amino]cyclopropyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide is COc1ccc(NC(S)NC2CC2c2ccc(/C(N)=N/C=N/c3ccc(OC(F)(F)F)cc3)cc2)c(C(C)C)c1.
What is the InChIKey of 4-[2-[[(4-methoxy-2-propan-2-ylanilino)-sulfanylmethyl]amino]cyclopropyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide?
The InChIKey is JEDYQRXGWPIPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N5O2S/c1-17(2)23-14-22(38-3)12-13-25(23)36-28(40)37-26-15-24(26)18-4-6-19(7-5-18)27(33)35-16-34-20-8-10-21(11-9-20)39-29(30,31)32/h4-14,16-17,24,26,28,36-37,40H,15H2,1-3H3,(H2,33,34,35).
What are the key properties of 4-[2-[[(4-methoxy-2-propan-2-ylanilino)-sulfanylmethyl]amino]cyclopropyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide?
4-[2-[[(4-methoxy-2-propan-2-ylanilino)-sulfanylmethyl]amino]cyclopropyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide has a molecular weight of 571.67 g/mol, XLogP of 6.55, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(4-methoxy-2-propan-2-ylanilino)-sulfanylmethyl]amino]cyclopropyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide is sourced from PubChem (CID 134228466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).