4-methoxy-2-(3-pyrrolidin-1-ylpropylamino)benzenecarbothioamide

C15H23N3OS — CID 81306691

IUPAC4-methoxy-2-(3-pyrrolidin-1-ylpropylamino)benzenecarbothioamide
SMILESCOc1ccc(C(N)=S)c(NCCCN2CCCC2)c1
InChIInChI=1S/C15H23N3OS/c1-19-12-5-6-13(15(16)20)14(11-12)17-7-4-10-18-8-2-3-9-18/h5-6,11,17H,2-4,7-10H2,1H3,(H2,16,20)
InChIKeySMWAYCVSNQXCIP-UHFFFAOYSA-N
MW293.44 g/mol
LogP2.23
Rot. Bonds7

About 4-methoxy-2-(3-pyrrolidin-1-ylpropylamino)benzenecarbothioamide

4-methoxy-2-(3-pyrrolidin-1-ylpropylamino)benzenecarbothioamide (PubChem CID 81306691) has the molecular formula C15H23N3OS and a molecular weight of 293.44 g/mol. Its IUPAC name is 4-methoxy-2-(3-pyrrolidin-1-ylpropylamino)benzenecarbothioamide.

Molecular Properties

Compound Name4-methoxy-2-(3-pyrrolidin-1-ylpropylamino)benzenecarbothioamide
PubChem CID81306691
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC Name4-methoxy-2-(3-pyrrolidin-1-ylpropylamino)benzenecarbothioamide
SMILESCOc1ccc(C(N)=S)c(NCCCN2CCCC2)c1
InChIInChI=1S/C15H23N3OS/c1-19-12-5-6-13(15(16)20)14(11-12)17-7-4-10-18-8-2-3-9-18/h5-6,11,17H,2-4,7-10H2,1H3,(H2,16,20)
InChIKeySMWAYCVSNQXCIP-UHFFFAOYSA-N
XLogP2.23
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-methoxy-2-(pentylamino)benzenecarbothioamide
CID 81305642
4-methoxy-2-(3-sulfamoylpropylamino)benzenecarbothioamide
CID 81306767
2-[3-(methanesulfonamido)propylamino]-4-methoxybenzenecarbothioamide
CID 106339030
2,4-dimethoxy-N-(3-piperidin-1-ylpropyl)aniline
CID 82093801
3-(3-pyrrolidin-1-ylpropylamino)pyridine-4-carbothioamide
CID 114288517
2-(2-cyclohexyloxyethylamino)-4-methoxybenzenecarbothioamide
CID 81297349
4-chloro-2-(2-piperidin-1-ylethylamino)benzenecarbothioamide
CID 63092143
4-methoxy-2-(2-propan-2-yloxyethylamino)benzenecarbothioamide
CID 104761774
2-amino-4-methoxy-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 115412500
4-methoxy-2-nitro-N-(3-pyrrolidin-1-ylpropyl)aniline
CID 60666961
4-methoxy-2-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzenecarbothioamide
CID 81305583
1-[3-(azepan-1-yl)propyl]-3-(2,4-dimethoxyphenyl)thiourea
CID 100616341

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(3-pyrrolidin-1-ylpropylamino)benzenecarbothioamide?
The IUPAC name of 4-methoxy-2-(3-pyrrolidin-1-ylpropylamino)benzenecarbothioamide (CID 81306691) is 4-methoxy-2-(3-pyrrolidin-1-ylpropylamino)benzenecarbothioamide.
What is the SMILES notation for 4-methoxy-2-(3-pyrrolidin-1-ylpropylamino)benzenecarbothioamide?
The canonical SMILES for 4-methoxy-2-(3-pyrrolidin-1-ylpropylamino)benzenecarbothioamide is COc1ccc(C(N)=S)c(NCCCN2CCCC2)c1.
What is the InChIKey of 4-methoxy-2-(3-pyrrolidin-1-ylpropylamino)benzenecarbothioamide?
The InChIKey is SMWAYCVSNQXCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3OS/c1-19-12-5-6-13(15(16)20)14(11-12)17-7-4-10-18-8-2-3-9-18/h5-6,11,17H,2-4,7-10H2,1H3,(H2,16,20).
What are the key properties of 4-methoxy-2-(3-pyrrolidin-1-ylpropylamino)benzenecarbothioamide?
4-methoxy-2-(3-pyrrolidin-1-ylpropylamino)benzenecarbothioamide has a molecular weight of 293.44 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(3-pyrrolidin-1-ylpropylamino)benzenecarbothioamide is sourced from PubChem (CID 81306691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).