benzyl N'-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]carbamimidothioate

C20H24N4S — CID 168613535

IUPACbenzyl N'-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1cccc(CN2CCCC2)c1)SCc1ccccc1
InChIInChI=1S/C20H24N4S/c21-20(25-16-17-7-2-1-3-8-17)23-22-14-18-9-6-10-19(13-18)15-24-11-4-5-12-24/h1-3,6-10,13-14H,4-5,11-12,15-16H2,(H2,21,23)
InChIKeyQBWZHDSDDZDVSN-UHFFFAOYSA-N
MW352.51 g/mol
LogP3.86
Rot. Bonds6

About benzyl N'-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]carbamimidothioate

benzyl N'-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]carbamimidothioate (PubChem CID 168613535) has the molecular formula C20H24N4S and a molecular weight of 352.51 g/mol. Its IUPAC name is benzyl N'-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]carbamimidothioate
PubChem CID168613535
Molecular FormulaC20H24N4S
Molecular Weight352.51 g/mol
Exact Mass352.17
IUPAC Namebenzyl N'-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1cccc(CN2CCCC2)c1)SCc1ccccc1
InChIInChI=1S/C20H24N4S/c21-20(25-16-17-7-2-1-3-8-17)23-22-14-18-9-6-10-19(13-18)15-24-11-4-5-12-24/h1-3,6-10,13-14H,4-5,11-12,15-16H2,(H2,21,23)
InChIKeyQBWZHDSDDZDVSN-UHFFFAOYSA-N
XLogP3.86
TPSA53.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.51
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N'-[[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]methylideneamino]carbamimidothioate
CID 168612049
benzyl N'-[[3-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]methylideneamino]carbamimidothioate
CID 168613585
(3-chlorophenyl)methyl N'-[(E)-benzylideneamino]carbamimidothioate
CID 71591151
2-[[3-(morpholin-4-ylmethyl)phenyl]methylideneamino]guanidine
CID 168590992
benzyl N'-[[3-(2-methoxyethoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612083
benzyl N'-[[3-(trifluoromethylsulfonyl)phenyl]methylideneamino]carbamimidothioate
CID 168613351
(2,5-dioxopyrrolidin-1-yl) 3-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]benzoate
CID 168613227
benzyl N'-[(3-bromo-4-chlorophenyl)methylideneamino]carbamimidothioate
CID 168610994
benzyl N'-[(3-pyridin-2-yloxyphenyl)methylideneamino]carbamimidothioate
CID 168612171
[[3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]thiourea
CID 168536231
benzyl N'-[(3-bromo-4-chloro-5-fluorophenyl)methylideneamino]carbamimidothioate
CID 168613311
benzyl N'-[(2-amino-1,3-benzothiazol-6-yl)methylideneamino]carbamimidothioate
CID 168613145

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]carbamimidothioate (CID 168613535) is benzyl N'-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]carbamimidothioate is NC(=NN=Cc1cccc(CN2CCCC2)c1)SCc1ccccc1.
What is the InChIKey of benzyl N'-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]carbamimidothioate?
The InChIKey is QBWZHDSDDZDVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4S/c21-20(25-16-17-7-2-1-3-8-17)23-22-14-18-9-6-10-19(13-18)15-24-11-4-5-12-24/h1-3,6-10,13-14H,4-5,11-12,15-16H2,(H2,21,23).
What are the key properties of benzyl N'-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]carbamimidothioate?
benzyl N'-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]carbamimidothioate has a molecular weight of 352.51 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 168613535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).