[[3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]thiourea

C13H18N4S — CID 168536231

IUPAC[[3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cccc(CN2CCCC2)c1
InChIInChI=1S/C13H18N4S/c14-13(18)16-15-9-11-4-3-5-12(8-11)10-17-6-1-2-7-17/h3-5,8-9H,1-2,6-7,10H2,(H3,14,16,18)
InChIKeyXQQAOIMMWVIWFZ-UHFFFAOYSA-N
MW262.38 g/mol
LogP1.45
Rot. Bonds4

About [[3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]thiourea

[[3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]thiourea (PubChem CID 168536231) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is [[3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]thiourea
PubChem CID168536231
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC Name[[3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cccc(CN2CCCC2)c1
InChIInChI=1S/C13H18N4S/c14-13(18)16-15-9-11-4-3-5-12(8-11)10-17-6-1-2-7-17/h3-5,8-9H,1-2,6-7,10H2,(H3,14,16,18)
InChIKeyXQQAOIMMWVIWFZ-UHFFFAOYSA-N
XLogP1.45
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [[3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]thiourea 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

[[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylideneamino]urea
CID 168532117
[[4-(4-benzyl-1,4-diazepan-1-yl)-3-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 76572167
[[4-[6-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]phenyl]methylideneamino]thiourea
CID 76572597
3-(pyrrolidin-1-ylmethyl)benzenecarbothioamide
CID 24694260
[(E)-(3-bromophenyl)methylideneamino]thiourea
CID 7695054
[(Z)-(3-methylphenyl)methylideneamino]thiourea
CID 5375307
[[2-chloro-4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76572544
benzyl N'-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]carbamimidothioate
CID 168613535
3-[(carbamothioylhydrazinylidene)methyl]benzoic acid
CID 71395516
[[3-[(4-fluorophenoxy)methyl]phenyl]methylideneamino]thiourea
CID 168534558
[(E)-(3-nitrosophenyl)methylideneamino]thiourea
CID 19165032
[[2,5-difluoro-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76572021

Frequently Asked Questions

What is the IUPAC name of [[3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]thiourea?
The IUPAC name of [[3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]thiourea (CID 168536231) is [[3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]thiourea?
The canonical SMILES for [[3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]thiourea is NC(=S)NN=Cc1cccc(CN2CCCC2)c1.
What is the InChIKey of [[3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]thiourea?
The InChIKey is XQQAOIMMWVIWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c14-13(18)16-15-9-11-4-3-5-12(8-11)10-17-6-1-2-7-17/h3-5,8-9H,1-2,6-7,10H2,(H3,14,16,18).
What are the key properties of [[3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]thiourea?
[[3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]thiourea has a molecular weight of 262.38 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 168536231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).