1-[2-(4-bromophenyl)cyclopropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine

C15H20BrN3O2S — CID 111142017

IUPAC1-[2-(4-bromophenyl)cyclopropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
SMILESC/N=C(/NC1CCS(=O)(=O)C1)NC1CC1c1ccc(Br)cc1
InChIInChI=1S/C15H20BrN3O2S/c1-17-15(18-12-6-7-22(20,21)9-12)19-14-8-13(14)10-2-4-11(16)5-3-10/h2-5,12-14H,6-9H2,1H3,(H2,17,18,19)
InChIKeyUUXBWTPSZSVLGU-UHFFFAOYSA-N
MW386.32 g/mol
LogP1.66
Rot. Bonds3

About 1-[2-(4-bromophenyl)cyclopropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine

1-[2-(4-bromophenyl)cyclopropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine (PubChem CID 111142017) has the molecular formula C15H20BrN3O2S and a molecular weight of 386.32 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)cyclopropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)cyclopropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
PubChem CID111142017
Molecular FormulaC15H20BrN3O2S
Molecular Weight386.32 g/mol
Exact Mass385.05
IUPAC Name1-[2-(4-bromophenyl)cyclopropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
SMILESC/N=C(/NC1CCS(=O)(=O)C1)NC1CC1c1ccc(Br)cc1
InChIInChI=1S/C15H20BrN3O2S/c1-17-15(18-12-6-7-22(20,21)9-12)19-14-8-13(14)10-2-4-11(16)5-3-10/h2-5,12-14H,6-9H2,1H3,(H2,17,18,19)
InChIKeyUUXBWTPSZSVLGU-UHFFFAOYSA-N
XLogP1.66
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.32
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2,6-difluorophenyl)cyclopropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111792282
1-[2-(4-bromophenyl)cyclopropyl]-2,3-dimethylguanidine
CID 110927984
1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111772305
N-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]-1,1-dioxothian-4-amine
CID 71522622
1-[[5-(4-bromophenyl)furan-2-yl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111140285
1-[(4-bromothiophen-2-yl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111140477
1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111141402
1-[2-(4-bromophenyl)cyclopropyl]-3-butyl-2-methylguanidine;hydroiodide
CID 111150909
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7083020
1-[2-(6-bromonaphthalen-2-yl)oxyethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111140957
1-[2-(6-bromonaphthalen-2-yl)oxyethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111140956
1-(4-bromophenyl)-3-(1,1-dioxothiolan-3-yl)urea
CID 47191942

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)cyclopropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine?
The IUPAC name of 1-[2-(4-bromophenyl)cyclopropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine (CID 111142017) is 1-[2-(4-bromophenyl)cyclopropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine.
What is the SMILES notation for 1-[2-(4-bromophenyl)cyclopropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine?
The canonical SMILES for 1-[2-(4-bromophenyl)cyclopropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine is C/N=C(/NC1CCS(=O)(=O)C1)NC1CC1c1ccc(Br)cc1.
What is the InChIKey of 1-[2-(4-bromophenyl)cyclopropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine?
The InChIKey is UUXBWTPSZSVLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O2S/c1-17-15(18-12-6-7-22(20,21)9-12)19-14-8-13(14)10-2-4-11(16)5-3-10/h2-5,12-14H,6-9H2,1H3,(H2,17,18,19).
What are the key properties of 1-[2-(4-bromophenyl)cyclopropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine?
1-[2-(4-bromophenyl)cyclopropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine has a molecular weight of 386.32 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)cyclopropyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine is sourced from PubChem (CID 111142017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).