1-methyl-3-[4-(pyrrolidine-1-carbonyl)phenyl]thiourea

C13H17N3OS — CID 17279697

IUPAC1-methyl-3-[4-(pyrrolidine-1-carbonyl)phenyl]thiourea
SMILESCNC(=S)Nc1ccc(C(=O)N2CCCC2)cc1
InChIInChI=1S/C13H17N3OS/c1-14-13(18)15-11-6-4-10(5-7-11)12(17)16-8-2-3-9-16/h4-7H,2-3,8-9H2,1H3,(H2,14,15,18)
InChIKeyKJQFTHKULSAEFY-UHFFFAOYSA-N
MW263.37 g/mol
LogP1.84
Rot. Bonds2

About 1-methyl-3-[4-(pyrrolidine-1-carbonyl)phenyl]thiourea

1-methyl-3-[4-(pyrrolidine-1-carbonyl)phenyl]thiourea (PubChem CID 17279697) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 1-methyl-3-[4-(pyrrolidine-1-carbonyl)phenyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[4-(pyrrolidine-1-carbonyl)phenyl]thiourea
PubChem CID17279697
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name1-methyl-3-[4-(pyrrolidine-1-carbonyl)phenyl]thiourea
SMILESCNC(=S)Nc1ccc(C(=O)N2CCCC2)cc1
InChIInChI=1S/C13H17N3OS/c1-14-13(18)15-11-6-4-10(5-7-11)12(17)16-8-2-3-9-16/h4-7H,2-3,8-9H2,1H3,(H2,14,15,18)
InChIKeyKJQFTHKULSAEFY-UHFFFAOYSA-N
XLogP1.84
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]propanamide
CID 26168019
azocan-1-yl-[4-(methylamino)phenyl]methanone
CID 62172991
1-N,4-N-bis[4-(pyrrolidine-1-carbonyl)phenyl]benzene-1,4-dicarboxamide
CID 17196721
1-(3,5-dimethoxyphenyl)-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 17300942
1-(3-chloro-2-methylphenyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]thiourea
CID 17299419
ethane;4-(methylcarbamothioylamino)benzoic acid
CID 143850051
2-methyl-2-(methylamino)-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 62845824
3,5-dichloro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17196698
2-chloro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17196594
N-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]octanamide
CID 17196671
1-(2,5-dichlorophenyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]thiourea
CID 17300379
2-amino-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 61259063

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-(pyrrolidine-1-carbonyl)phenyl]thiourea?
The IUPAC name of 1-methyl-3-[4-(pyrrolidine-1-carbonyl)phenyl]thiourea (CID 17279697) is 1-methyl-3-[4-(pyrrolidine-1-carbonyl)phenyl]thiourea.
What is the SMILES notation for 1-methyl-3-[4-(pyrrolidine-1-carbonyl)phenyl]thiourea?
The canonical SMILES for 1-methyl-3-[4-(pyrrolidine-1-carbonyl)phenyl]thiourea is CNC(=S)Nc1ccc(C(=O)N2CCCC2)cc1.
What is the InChIKey of 1-methyl-3-[4-(pyrrolidine-1-carbonyl)phenyl]thiourea?
The InChIKey is KJQFTHKULSAEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-14-13(18)15-11-6-4-10(5-7-11)12(17)16-8-2-3-9-16/h4-7H,2-3,8-9H2,1H3,(H2,14,15,18).
What are the key properties of 1-methyl-3-[4-(pyrrolidine-1-carbonyl)phenyl]thiourea?
1-methyl-3-[4-(pyrrolidine-1-carbonyl)phenyl]thiourea has a molecular weight of 263.37 g/mol, XLogP of 1.84, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-(pyrrolidine-1-carbonyl)phenyl]thiourea is sourced from PubChem (CID 17279697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).