N,N-dimethyl-4-[3-[(3S)-3-methylpiperidin-1-yl]propylcarbamothioylamino]benzamide

C19H30N4OS — CID 100739628

IUPACN,N-dimethyl-4-[3-[(3S)-3-methylpiperidin-1-yl]propylcarbamothioylamino]benzamide
SMILESC[C@H]1CCCN(CCCNC(=S)Nc2ccc(C(=O)N(C)C)cc2)C1
InChIInChI=1S/C19H30N4OS/c1-15-6-4-12-23(14-15)13-5-11-20-19(25)21-17-9-7-16(8-10-17)18(24)22(2)3/h7-10,15H,4-6,11-14H2,1-3H3,(H2,20,21,25)/t15-/m0/s1
InChIKeyNVGZNJULWVAAKE-HNNXBMFYSA-N
MW362.54 g/mol
LogP2.80
Rot. Bonds6

About N,N-dimethyl-4-[3-[(3S)-3-methylpiperidin-1-yl]propylcarbamothioylamino]benzamide

N,N-dimethyl-4-[3-[(3S)-3-methylpiperidin-1-yl]propylcarbamothioylamino]benzamide (PubChem CID 100739628) has the molecular formula C19H30N4OS and a molecular weight of 362.54 g/mol. Its IUPAC name is N,N-dimethyl-4-[3-[(3S)-3-methylpiperidin-1-yl]propylcarbamothioylamino]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[3-[(3S)-3-methylpiperidin-1-yl]propylcarbamothioylamino]benzamide
PubChem CID100739628
Molecular FormulaC19H30N4OS
Molecular Weight362.54 g/mol
Exact Mass362.21
IUPAC NameN,N-dimethyl-4-[3-[(3S)-3-methylpiperidin-1-yl]propylcarbamothioylamino]benzamide
SMILESC[C@H]1CCCN(CCCNC(=S)Nc2ccc(C(=O)N(C)C)cc2)C1
InChIInChI=1S/C19H30N4OS/c1-15-6-4-12-23(14-15)13-5-11-20-19(25)21-17-9-7-16(8-10-17)18(24)22(2)3/h7-10,15H,4-6,11-14H2,1-3H3,(H2,20,21,25)/t15-/m0/s1
InChIKeyNVGZNJULWVAAKE-HNNXBMFYSA-N
XLogP2.80
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.54
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-4-(3-piperidin-1-ylpropylcarbamothioylamino)benzamide
CID 100621294
1-[4-(cyanomethyl)phenyl]-3-[3-[(3R)-3-methylpiperidin-1-yl]propyl]thiourea
CID 100739088
1-(4-bromo-3-methylphenyl)-3-[3-[(3S)-3-methylpiperidin-1-yl]propyl]thiourea
CID 125048481
1-(3-chloro-4-fluorophenyl)-3-[3-(3-methylpiperidin-1-yl)propyl]thiourea
CID 133216819
1-(3-chloro-4-fluorophenyl)-3-[3-[(3S)-3-methylpiperidin-1-yl]propyl]thiourea
CID 100739204
ethyl 2-chloro-5-[3-(3-methylpiperidin-1-yl)propylcarbamothioylamino]benzoate
CID 133216839
ethyl 2-chloro-4-[3-[(3R)-3-methylpiperidin-1-yl]propylcarbamothioylamino]benzoate
CID 100739477
1-(3-methoxyphenyl)-3-[3-[(3R)-3-methylpiperidin-1-yl]propyl]thiourea
CID 100738954
methyl N-[4-[4-(3-methylpiperidin-1-yl)butylcarbamoylamino]phenyl]carbamate
CID 87007007
1-(2,6-difluorophenyl)-3-[3-[(3S)-3-methylpiperidin-1-yl]propyl]thiourea
CID 100739285
1-(2,4-dimethylphenyl)-3-[3-(3-methylpiperidin-1-yl)propyl]thiourea
CID 133216801
N,N-dimethyl-4-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propylcarbamothioylamino]benzamide
CID 100740727

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[3-[(3S)-3-methylpiperidin-1-yl]propylcarbamothioylamino]benzamide?
The IUPAC name of N,N-dimethyl-4-[3-[(3S)-3-methylpiperidin-1-yl]propylcarbamothioylamino]benzamide (CID 100739628) is N,N-dimethyl-4-[3-[(3S)-3-methylpiperidin-1-yl]propylcarbamothioylamino]benzamide.
What is the SMILES notation for N,N-dimethyl-4-[3-[(3S)-3-methylpiperidin-1-yl]propylcarbamothioylamino]benzamide?
The canonical SMILES for N,N-dimethyl-4-[3-[(3S)-3-methylpiperidin-1-yl]propylcarbamothioylamino]benzamide is C[C@H]1CCCN(CCCNC(=S)Nc2ccc(C(=O)N(C)C)cc2)C1.
What is the InChIKey of N,N-dimethyl-4-[3-[(3S)-3-methylpiperidin-1-yl]propylcarbamothioylamino]benzamide?
The InChIKey is NVGZNJULWVAAKE-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H30N4OS/c1-15-6-4-12-23(14-15)13-5-11-20-19(25)21-17-9-7-16(8-10-17)18(24)22(2)3/h7-10,15H,4-6,11-14H2,1-3H3,(H2,20,21,25)/t15-/m0/s1.
What are the key properties of N,N-dimethyl-4-[3-[(3S)-3-methylpiperidin-1-yl]propylcarbamothioylamino]benzamide?
N,N-dimethyl-4-[3-[(3S)-3-methylpiperidin-1-yl]propylcarbamothioylamino]benzamide has a molecular weight of 362.54 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[3-[(3S)-3-methylpiperidin-1-yl]propylcarbamothioylamino]benzamide is sourced from PubChem (CID 100739628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).