1-(pyrrolidin-2-ylmethyl)-3-(thian-4-ylmethyl)urea

C12H23N3OS — CID 117234673

IUPAC1-(pyrrolidin-2-ylmethyl)-3-(thian-4-ylmethyl)urea
SMILESO=C(NCC1CCSCC1)NCC1CCCN1
InChIInChI=1S/C12H23N3OS/c16-12(15-9-11-2-1-5-13-11)14-8-10-3-6-17-7-4-10/h10-11,13H,1-9H2,(H2,14,15,16)
InChIKeyTYBFBQQFAWIULY-UHFFFAOYSA-N
MW257.40 g/mol
LogP1.18
Rot. Bonds4

About 1-(pyrrolidin-2-ylmethyl)-3-(thian-4-ylmethyl)urea

1-(pyrrolidin-2-ylmethyl)-3-(thian-4-ylmethyl)urea (PubChem CID 117234673) has the molecular formula C12H23N3OS and a molecular weight of 257.40 g/mol. Its IUPAC name is 1-(pyrrolidin-2-ylmethyl)-3-(thian-4-ylmethyl)urea.

Molecular Properties

Compound Name1-(pyrrolidin-2-ylmethyl)-3-(thian-4-ylmethyl)urea
PubChem CID117234673
Molecular FormulaC12H23N3OS
Molecular Weight257.40 g/mol
Exact Mass257.16
IUPAC Name1-(pyrrolidin-2-ylmethyl)-3-(thian-4-ylmethyl)urea
SMILESO=C(NCC1CCSCC1)NCC1CCCN1
InChIInChI=1S/C12H23N3OS/c16-12(15-9-11-2-1-5-13-11)14-8-10-3-6-17-7-4-10/h10-11,13H,1-9H2,(H2,14,15,16)
InChIKeyTYBFBQQFAWIULY-UHFFFAOYSA-N
XLogP1.18
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-(thian-4-ylmethyl)pyrrolidine-2-carboxamide
CID 103796004
(2S)-N-(thian-4-ylmethyl)pyrrolidine-2-carboxamide
CID 103796007
1-(piperidin-2-ylmethyl)-3-(piperidin-3-ylmethyl)urea
CID 117235098
1-(3-hydroxypropyl)-3-(pyrrolidin-2-ylmethyl)urea
CID 117234373
1-butyl-3-(pyrrolidin-2-ylmethyl)urea
CID 62540044
2,2-dimethyl-N-(pyrrolidin-2-ylmethyl)propanamide
CID 62542506
1-(piperidin-2-ylmethyl)-3-(thian-3-yl)urea
CID 117234759
2-chloro-N-(pyrrolidin-2-ylmethyl)acetamide
CID 71302527
1-cyclopropyl-3-(piperidin-2-ylmethyl)urea
CID 62700229
N-(cyclobutylmethyl)-2-pyrrolidin-2-ylacetamide
CID 61372732
N-(cyclopentylmethyl)-2-pyrrolidin-2-ylacetamide
CID 61370022
1-(2-piperidin-1-ylethyl)-3-(pyrrolidin-2-ylmethyl)urea
CID 117235868

Frequently Asked Questions

What is the IUPAC name of 1-(pyrrolidin-2-ylmethyl)-3-(thian-4-ylmethyl)urea?
The IUPAC name of 1-(pyrrolidin-2-ylmethyl)-3-(thian-4-ylmethyl)urea (CID 117234673) is 1-(pyrrolidin-2-ylmethyl)-3-(thian-4-ylmethyl)urea.
What is the SMILES notation for 1-(pyrrolidin-2-ylmethyl)-3-(thian-4-ylmethyl)urea?
The canonical SMILES for 1-(pyrrolidin-2-ylmethyl)-3-(thian-4-ylmethyl)urea is O=C(NCC1CCSCC1)NCC1CCCN1.
What is the InChIKey of 1-(pyrrolidin-2-ylmethyl)-3-(thian-4-ylmethyl)urea?
The InChIKey is TYBFBQQFAWIULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3OS/c16-12(15-9-11-2-1-5-13-11)14-8-10-3-6-17-7-4-10/h10-11,13H,1-9H2,(H2,14,15,16).
What are the key properties of 1-(pyrrolidin-2-ylmethyl)-3-(thian-4-ylmethyl)urea?
1-(pyrrolidin-2-ylmethyl)-3-(thian-4-ylmethyl)urea has a molecular weight of 257.40 g/mol, XLogP of 1.18, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyrrolidin-2-ylmethyl)-3-(thian-4-ylmethyl)urea is sourced from PubChem (CID 117234673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).