1-(3-chloro-2-pyridinyl)-3-(oxolan-2-ylmethyl)thiourea

C11H14ClN3OS — CID 3627232

IUPAC1-(3-chloro-2-pyridinyl)-3-(oxolan-2-ylmethyl)thiourea
SMILESS=C(NCC1CCCO1)Nc1ncccc1Cl
InChIInChI=1S/C11H14ClN3OS/c12-9-4-1-5-13-10(9)15-11(17)14-7-8-3-2-6-16-8/h1,4-5,8H,2-3,6-7H2,(H2,13,14,15,17)
InChIKeyNWQOBGSYIWEZSK-UHFFFAOYSA-N
MW271.77 g/mol
LogP2.20
Rot. Bonds3

About 1-(3-chloro-2-pyridinyl)-3-(oxolan-2-ylmethyl)thiourea

1-(3-chloro-2-pyridinyl)-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 3627232) has the molecular formula C11H14ClN3OS and a molecular weight of 271.77 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(3-chloro-2-pyridinyl)-3-(oxolan-2-ylmethyl)thiourea
PubChem CID3627232
Molecular FormulaC11H14ClN3OS
Molecular Weight271.77 g/mol
Exact Mass271.05
IUPAC Name1-(3-chloro-2-pyridinyl)-3-(oxolan-2-ylmethyl)thiourea
SMILESS=C(NCC1CCCO1)Nc1ncccc1Cl
InChIInChI=1S/C11H14ClN3OS/c12-9-4-1-5-13-10(9)15-11(17)14-7-8-3-2-6-16-8/h1,4-5,8H,2-3,6-7H2,(H2,13,14,15,17)
InChIKeyNWQOBGSYIWEZSK-UHFFFAOYSA-N
XLogP2.20
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 52.20
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-methoxy-2-pyridinyl)-3-(oxolan-2-ylmethyl)thiourea
CID 133172406
1-(3-chloro-2-methylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 800709
1-(3,5-dichlorophenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8658316
1-(5-chloro-4-methyl-2-pyridinyl)-3-(oxolan-2-ylmethyl)thiourea
CID 133219907
1-[[(2R)-oxolan-2-yl]methyl]-3-(pyridin-3-ylmethyl)thiourea
CID 51428347
1-(3-methyl-2-pyridinyl)-3-(oxolan-2-ylmethyl)urea
CID 47237171
3-methyl-N-(oxolan-2-ylmethyl)pyridin-2-amine
CID 62254757
1-[(2-chlorobenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
CID 47102501
1-[[(2S)-oxolan-2-yl]methyl]-3-[4-(1,3-thiazol-2-yl)phenyl]thiourea
CID 8656213
1-(3-chloro-4-methoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 19677559
1-(2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 886428
1,3-bis(oxolan-2-ylmethyl)thiourea
CID 19653607

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-pyridinyl)-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-(3-chloro-2-pyridinyl)-3-(oxolan-2-ylmethyl)thiourea (CID 3627232) is 1-(3-chloro-2-pyridinyl)-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-(3-chloro-2-pyridinyl)-3-(oxolan-2-ylmethyl)thiourea is S=C(NCC1CCCO1)Nc1ncccc1Cl.
What is the InChIKey of 1-(3-chloro-2-pyridinyl)-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is NWQOBGSYIWEZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3OS/c12-9-4-1-5-13-10(9)15-11(17)14-7-8-3-2-6-16-8/h1,4-5,8H,2-3,6-7H2,(H2,13,14,15,17).
What are the key properties of 1-(3-chloro-2-pyridinyl)-3-(oxolan-2-ylmethyl)thiourea?
1-(3-chloro-2-pyridinyl)-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 271.77 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-pyridinyl)-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 3627232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).