methyl 6-[[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]carbamothioylamino]hexanoate

C17H25N3O3S — CID 11940944

IUPACmethyl 6-[[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]carbamothioylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=S)N/N=C\c1ccc([C@H]2C[C@@H]2C)o1
InChIInChI=1S/C17H25N3O3S/c1-12-10-14(12)15-8-7-13(23-15)11-19-20-17(24)18-9-5-3-4-6-16(21)22-2/h7-8,11-12,14H,3-6,9-10H2,1-2H3,(H2,18,20,24)/b19-11-/t12-,14-/m0/s1
InChIKeyNPVFPXGDHPSPEX-HNRMPYGFSA-N
MW351.47 g/mol
LogP2.93
Rot. Bonds9

About methyl 6-[[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]carbamothioylamino]hexanoate

methyl 6-[[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]carbamothioylamino]hexanoate (PubChem CID 11940944) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is methyl 6-[[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]carbamothioylamino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]carbamothioylamino]hexanoate
PubChem CID11940944
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC Namemethyl 6-[[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]carbamothioylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=S)N/N=C\c1ccc([C@H]2C[C@@H]2C)o1
InChIInChI=1S/C17H25N3O3S/c1-12-10-14(12)15-8-7-13(23-15)11-19-20-17(24)18-9-5-3-4-6-16(21)22-2/h7-8,11-12,14H,3-6,9-10H2,1-2H3,(H2,18,20,24)/b19-11-/t12-,14-/m0/s1
InChIKeyNPVFPXGDHPSPEX-HNRMPYGFSA-N
XLogP2.93
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 6-[[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]carbamothioylamino]hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-3-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]thiourea
CID 9392217
1-[(Z)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-3-prop-2-enylthiourea
CID 9392340
1-[(4-methoxyphenyl)methyl]-3-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]thiourea
CID 9393747
methyl 6-[[(Z)-(4-chlorophenyl)methylideneamino]carbamothioylamino]hexanoate
CID 9350345
methyl 6-[[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]carbamothioylamino]hexanoate
CID 9043037
1-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 9392607
1-benzyl-3-[(Z)-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]thiourea
CID 9392472
methyl 6-[[(Z)-(4-phenylphenyl)methylideneamino]carbamothioylamino]hexanoate
CID 9350453
1-[(Z)-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]-3-propan-2-ylthiourea
CID 9392690
methyl 6-[[(Z)-(4-nitrophenyl)methylideneamino]carbamothioylamino]hexanoate
CID 9350338
1-(furan-2-ylmethyl)-3-[(Z)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]thiourea
CID 9396679
methyl 6-[[(Z)-(2,4-dimethylphenyl)methylideneamino]carbamothioylamino]hexanoate
CID 9350470

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]carbamothioylamino]hexanoate?
The IUPAC name of methyl 6-[[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]carbamothioylamino]hexanoate (CID 11940944) is methyl 6-[[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]carbamothioylamino]hexanoate.
What is the SMILES notation for methyl 6-[[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]carbamothioylamino]hexanoate?
The canonical SMILES for methyl 6-[[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]carbamothioylamino]hexanoate is COC(=O)CCCCCNC(=S)N/N=C\c1ccc([C@H]2C[C@@H]2C)o1.
What is the InChIKey of methyl 6-[[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]carbamothioylamino]hexanoate?
The InChIKey is NPVFPXGDHPSPEX-HNRMPYGFSA-N. The full InChI is InChI=1S/C17H25N3O3S/c1-12-10-14(12)15-8-7-13(23-15)11-19-20-17(24)18-9-5-3-4-6-16(21)22-2/h7-8,11-12,14H,3-6,9-10H2,1-2H3,(H2,18,20,24)/b19-11-/t12-,14-/m0/s1.
What are the key properties of methyl 6-[[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]carbamothioylamino]hexanoate?
methyl 6-[[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]carbamothioylamino]hexanoate has a molecular weight of 351.47 g/mol, XLogP of 2.93, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]carbamothioylamino]hexanoate is sourced from PubChem (CID 11940944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).