N-[4-chloro-2-[(cyclopropylamino)methyl]phenyl]-N-methyl-1,1-dioxothiolan-3-amine

C15H21ClN2O2S — CID 114848599

IUPACN-[4-chloro-2-[(cyclopropylamino)methyl]phenyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESCN(c1ccc(Cl)cc1CNC1CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H21ClN2O2S/c1-18(14-6-7-21(19,20)10-14)15-5-2-12(16)8-11(15)9-17-13-3-4-13/h2,5,8,13-14,17H,3-4,6-7,9-10H2,1H3
InChIKeyZHHOAQBTYNDMMJ-UHFFFAOYSA-N
MW328.87 g/mol
LogP2.22
Rot. Bonds5

About N-[4-chloro-2-[(cyclopropylamino)methyl]phenyl]-N-methyl-1,1-dioxothiolan-3-amine

N-[4-chloro-2-[(cyclopropylamino)methyl]phenyl]-N-methyl-1,1-dioxothiolan-3-amine (PubChem CID 114848599) has the molecular formula C15H21ClN2O2S and a molecular weight of 328.87 g/mol. Its IUPAC name is N-[4-chloro-2-[(cyclopropylamino)methyl]phenyl]-N-methyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[4-chloro-2-[(cyclopropylamino)methyl]phenyl]-N-methyl-1,1-dioxothiolan-3-amine
PubChem CID114848599
Molecular FormulaC15H21ClN2O2S
Molecular Weight328.87 g/mol
Exact Mass328.10
IUPAC NameN-[4-chloro-2-[(cyclopropylamino)methyl]phenyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESCN(c1ccc(Cl)cc1CNC1CC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H21ClN2O2S/c1-18(14-6-7-21(19,20)10-14)15-5-2-12(16)8-11(15)9-17-13-3-4-13/h2,5,8,13-14,17H,3-4,6-7,9-10H2,1H3
InChIKeyZHHOAQBTYNDMMJ-UHFFFAOYSA-N
XLogP2.22
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.87
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-[(cyclopropylamino)methyl]phenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 62427777
5-chloro-2-[(1,1-dioxothiolan-3-yl)-methylamino]benzonitrile
CID 55078523
N-[2-chloro-4-[(propan-2-ylamino)methyl]phenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 81147444
N-[2-(2-aminoethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 63783247
N-butyl-4-chloro-2-[(cyclopropylamino)methyl]-N-methylaniline
CID 114847398
4-bromo-N-cyclobutyl-2-[(cyclopropylamino)methyl]-N-methylaniline
CID 114061823
N-[(5-chloro-2-fluorophenyl)methyl]-1,1-dioxothian-3-amine
CID 115762438
[5-chloro-2-[cyclopropyl(methyl)amino]phenyl]methanol
CID 114845206
4-chloro-2-[(cyclopropylamino)methyl]-N-(3-fluorophenyl)-N-methylaniline
CID 114850525
N-(2,4-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 102566348
N-[2-fluoro-4-[(propan-2-ylamino)methyl]phenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 43648979
2-(4-chlorophenyl)-N-[4-[(1,1-dioxothiolan-3-yl)-methylamino]phenyl]acetamide
CID 112983873

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[(cyclopropylamino)methyl]phenyl]-N-methyl-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[4-chloro-2-[(cyclopropylamino)methyl]phenyl]-N-methyl-1,1-dioxothiolan-3-amine (CID 114848599) is N-[4-chloro-2-[(cyclopropylamino)methyl]phenyl]-N-methyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[4-chloro-2-[(cyclopropylamino)methyl]phenyl]-N-methyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[4-chloro-2-[(cyclopropylamino)methyl]phenyl]-N-methyl-1,1-dioxothiolan-3-amine is CN(c1ccc(Cl)cc1CNC1CC1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[4-chloro-2-[(cyclopropylamino)methyl]phenyl]-N-methyl-1,1-dioxothiolan-3-amine?
The InChIKey is ZHHOAQBTYNDMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2S/c1-18(14-6-7-21(19,20)10-14)15-5-2-12(16)8-11(15)9-17-13-3-4-13/h2,5,8,13-14,17H,3-4,6-7,9-10H2,1H3.
What are the key properties of N-[4-chloro-2-[(cyclopropylamino)methyl]phenyl]-N-methyl-1,1-dioxothiolan-3-amine?
N-[4-chloro-2-[(cyclopropylamino)methyl]phenyl]-N-methyl-1,1-dioxothiolan-3-amine has a molecular weight of 328.87 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[(cyclopropylamino)methyl]phenyl]-N-methyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 114848599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).