1-(5-chloro-2-pyridinyl)-3-[2-(3-methylpiperidin-1-yl)ethyl]thiourea

C14H21ClN4S — CID 3002937

IUPAC1-(5-chloro-2-pyridinyl)-3-[2-(3-methylpiperidin-1-yl)ethyl]thiourea
SMILESCC1CCCN(CCNC(=S)Nc2ccc(Cl)cn2)C1
InChIInChI=1S/C14H21ClN4S/c1-11-3-2-7-19(10-11)8-6-16-14(20)18-13-5-4-12(15)9-17-13/h4-5,9,11H,2-3,6-8,10H2,1H3,(H2,16,17,18,20)
InChIKeyPROGFIVHEOGVID-UHFFFAOYSA-N
MW312.87 g/mol
LogP2.75
Rot. Bonds4

About 1-(5-chloro-2-pyridinyl)-3-[2-(3-methylpiperidin-1-yl)ethyl]thiourea

1-(5-chloro-2-pyridinyl)-3-[2-(3-methylpiperidin-1-yl)ethyl]thiourea (PubChem CID 3002937) has the molecular formula C14H21ClN4S and a molecular weight of 312.87 g/mol. Its IUPAC name is 1-(5-chloro-2-pyridinyl)-3-[2-(3-methylpiperidin-1-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(5-chloro-2-pyridinyl)-3-[2-(3-methylpiperidin-1-yl)ethyl]thiourea
PubChem CID3002937
Molecular FormulaC14H21ClN4S
Molecular Weight312.87 g/mol
Exact Mass312.12
IUPAC Name1-(5-chloro-2-pyridinyl)-3-[2-(3-methylpiperidin-1-yl)ethyl]thiourea
SMILESCC1CCCN(CCNC(=S)Nc2ccc(Cl)cn2)C1
InChIInChI=1S/C14H21ClN4S/c1-11-3-2-7-19(10-11)8-6-16-14(20)18-13-5-4-12(15)9-17-13/h4-5,9,11H,2-3,6-8,10H2,1H3,(H2,16,17,18,20)
InChIKeyPROGFIVHEOGVID-UHFFFAOYSA-N
XLogP2.75
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.87
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
1-(2,6-difluorophenyl)-3-[3-[(3S)-3-methylpiperidin-1-yl]propyl]thiourea
CID 100739285
1-(5-chloro-2-pyridinyl)-3-(2-methoxyethyl)thiourea
CID 19686299
5-chloro-N-(1-ethylpiperidin-3-yl)pyridin-2-amine
CID 61170004
N-(5-chloro-2-pyridinyl)-2-[(3R)-3-hydroxypiperidin-1-yl]acetamide
CID 94184594
1-benzyl-N-(5-chloro-2-pyridinyl)piperidine-3-carboxamide
CID 60565468
2-(2,4-dichlorophenoxy)-N-[2-(3-methylpiperidin-1-yl)ethyl]acetamide
CID 54774623
ethyl 2-chloro-5-[3-(3-methylpiperidin-1-yl)propylcarbamothioylamino]benzoate
CID 133216839
N-(3,5-dichloro-2-pyridinyl)-2-[(3S)-3-methylpiperidin-1-yl]acetamide
CID 8538810
1-(2,4-dimethylphenyl)-3-[3-(3-methylpiperidin-1-yl)propyl]thiourea
CID 133216801
1-[4-(cyanomethyl)phenyl]-3-[3-[(3R)-3-methylpiperidin-1-yl]propyl]thiourea
CID 100739088

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-pyridinyl)-3-[2-(3-methylpiperidin-1-yl)ethyl]thiourea?
The IUPAC name of 1-(5-chloro-2-pyridinyl)-3-[2-(3-methylpiperidin-1-yl)ethyl]thiourea (CID 3002937) is 1-(5-chloro-2-pyridinyl)-3-[2-(3-methylpiperidin-1-yl)ethyl]thiourea.
What is the SMILES notation for 1-(5-chloro-2-pyridinyl)-3-[2-(3-methylpiperidin-1-yl)ethyl]thiourea?
The canonical SMILES for 1-(5-chloro-2-pyridinyl)-3-[2-(3-methylpiperidin-1-yl)ethyl]thiourea is CC1CCCN(CCNC(=S)Nc2ccc(Cl)cn2)C1.
What is the InChIKey of 1-(5-chloro-2-pyridinyl)-3-[2-(3-methylpiperidin-1-yl)ethyl]thiourea?
The InChIKey is PROGFIVHEOGVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4S/c1-11-3-2-7-19(10-11)8-6-16-14(20)18-13-5-4-12(15)9-17-13/h4-5,9,11H,2-3,6-8,10H2,1H3,(H2,16,17,18,20).
What are the key properties of 1-(5-chloro-2-pyridinyl)-3-[2-(3-methylpiperidin-1-yl)ethyl]thiourea?
1-(5-chloro-2-pyridinyl)-3-[2-(3-methylpiperidin-1-yl)ethyl]thiourea has a molecular weight of 312.87 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-pyridinyl)-3-[2-(3-methylpiperidin-1-yl)ethyl]thiourea is sourced from PubChem (CID 3002937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).