3-iodo-4-methoxy-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide

C20H20IN3O3S — CID 26162015

IUPAC3-iodo-4-methoxy-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)N3CCCC3)c2)cc1I
InChIInChI=1S/C20H20IN3O3S/c1-27-17-8-7-13(12-16(17)21)18(25)23-20(28)22-15-6-4-5-14(11-15)19(26)24-9-2-3-10-24/h4-8,11-12H,2-3,9-10H2,1H3,(H2,22,23,25,28)
InChIKeyJABYIWQQUYWORB-UHFFFAOYSA-N
MW509.37 g/mol
LogP3.66
Rot. Bonds4

About 3-iodo-4-methoxy-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide

3-iodo-4-methoxy-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide (PubChem CID 26162015) has the molecular formula C20H20IN3O3S and a molecular weight of 509.37 g/mol. Its IUPAC name is 3-iodo-4-methoxy-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-iodo-4-methoxy-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
PubChem CID26162015
Molecular FormulaC20H20IN3O3S
Molecular Weight509.37 g/mol
Exact Mass509.03
IUPAC Name3-iodo-4-methoxy-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)N3CCCC3)c2)cc1I
InChIInChI=1S/C20H20IN3O3S/c1-27-17-8-7-13(12-16(17)21)18(25)23-20(28)22-15-6-4-5-14(11-15)19(26)24-9-2-3-10-24/h4-8,11-12H,2-3,9-10H2,1H3,(H2,22,23,25,28)
InChIKeyJABYIWQQUYWORB-UHFFFAOYSA-N
XLogP3.66
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.37
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-iodo-4-methoxy-N-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 43886905
3-iodo-4-methoxy-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
CID 17194981
4-chloro-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26161998
N-[3-(azepane-1-carbonyl)phenyl]-3-bromo-4-methoxybenzamide
CID 26159299
3-iodo-4-methoxy-N-(piperidine-1-carbothioyl)benzamide
CID 4633502
N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-3-iodo-4-methoxybenzamide
CID 1014436
3-iodo-4-methoxy-N-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 43877983
3,4,5-trimethoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26158599
N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 26159935
N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 26159993
3-bromo-N-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 54791692
2-methoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26158648

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-methoxy-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-iodo-4-methoxy-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide (CID 26162015) is 3-iodo-4-methoxy-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-iodo-4-methoxy-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-iodo-4-methoxy-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide is COc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)N3CCCC3)c2)cc1I.
What is the InChIKey of 3-iodo-4-methoxy-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
The InChIKey is JABYIWQQUYWORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20IN3O3S/c1-27-17-8-7-13(12-16(17)21)18(25)23-20(28)22-15-6-4-5-14(11-15)19(26)24-9-2-3-10-24/h4-8,11-12H,2-3,9-10H2,1H3,(H2,22,23,25,28).
What are the key properties of 3-iodo-4-methoxy-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide?
3-iodo-4-methoxy-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide has a molecular weight of 509.37 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-methoxy-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 26162015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).