1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea

C16H21FN2O2S — CID 97079912

IUPAC1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea
SMILESO=C(NCC1(c2ccccc2F)CC1)NC[C@]1(O)CCSC1
InChIInChI=1S/C16H21FN2O2S/c17-13-4-2-1-3-12(13)15(5-6-15)9-18-14(20)19-10-16(21)7-8-22-11-16/h1-4,21H,5-11H2,(H2,18,19,20)/t16-/m1/s1
InChIKeyHOUVKRHSNRSDSI-MRXNPFEDSA-N
MW324.42 g/mol
LogP2.02
Rot. Bonds5

About 1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea

1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea (PubChem CID 97079912) has the molecular formula C16H21FN2O2S and a molecular weight of 324.42 g/mol. Its IUPAC name is 1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea
PubChem CID97079912
Molecular FormulaC16H21FN2O2S
Molecular Weight324.42 g/mol
Exact Mass324.13
IUPAC Name1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea
SMILESO=C(NCC1(c2ccccc2F)CC1)NC[C@]1(O)CCSC1
InChIInChI=1S/C16H21FN2O2S/c17-13-4-2-1-3-12(13)15(5-6-15)9-18-14(20)19-10-16(21)7-8-22-11-16/h1-4,21H,5-11H2,(H2,18,19,20)/t16-/m1/s1
InChIKeyHOUVKRHSNRSDSI-MRXNPFEDSA-N
XLogP2.02
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-difluoro-N-[(3-hydroxythiolan-3-yl)methyl]benzamide
CID 111597077
1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-methoxyurea
CID 56806394
2-amino-N-[[1-(2-fluorophenyl)cyclopropyl]methyl]-2-methylpropanamide
CID 110480076
1-[(3-hydroxythiolan-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 111601490
4-[[1-(2-fluorophenyl)cyclopropyl]methylamino]-4-oxobutanoic acid
CID 110481809
1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-[[1-(2-fluorophenyl)cyclopropyl]methyl]urea
CID 71981655
N-[[1-(2-fluorophenyl)cyclopropyl]methyl]-1H-pyrrole-2-carboxamide
CID 110481000
1-[(3-hydroxythiolan-3-yl)methyl]-3-[3-(1H-indol-3-yl)propyl]urea
CID 111618840
1-(2-tert-butylphenyl)-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 111614632
1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 111618967
4-[[(3-hydroxythiolan-3-yl)methylcarbamoylamino]methyl]benzoic acid
CID 122020349
3-[[(3-fluoro-2-pyridinyl)amino]methyl]thiolan-3-ol
CID 126769914

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea?
The IUPAC name of 1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea (CID 97079912) is 1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea.
What is the SMILES notation for 1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea?
The canonical SMILES for 1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea is O=C(NCC1(c2ccccc2F)CC1)NC[C@]1(O)CCSC1.
What is the InChIKey of 1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea?
The InChIKey is HOUVKRHSNRSDSI-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H21FN2O2S/c17-13-4-2-1-3-12(13)15(5-6-15)9-18-14(20)19-10-16(21)7-8-22-11-16/h1-4,21H,5-11H2,(H2,18,19,20)/t16-/m1/s1.
What are the key properties of 1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea?
1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea has a molecular weight of 324.42 g/mol, XLogP of 2.02, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea is sourced from PubChem (CID 97079912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).