1-(3,4-dichlorophenyl)-3-[(2S)-pentan-2-yl]urea

C12H16Cl2N2O — CID 41098235

IUPAC1-(3,4-dichlorophenyl)-3-[(2S)-pentan-2-yl]urea
SMILESCCC[C@H](C)NC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H16Cl2N2O/c1-3-4-8(2)15-12(17)16-9-5-6-10(13)11(14)7-9/h5-8H,3-4H2,1-2H3,(H2,15,16,17)/t8-/m0/s1
InChIKeyLLXHFEHCISKVFP-QMMMGPOBSA-N
MW275.18 g/mol
LogP4.30
Rot. Bonds4

About 1-(3,4-dichlorophenyl)-3-[(2S)-pentan-2-yl]urea

1-(3,4-dichlorophenyl)-3-[(2S)-pentan-2-yl]urea (PubChem CID 41098235) has the molecular formula C12H16Cl2N2O and a molecular weight of 275.18 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[(2S)-pentan-2-yl]urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[(2S)-pentan-2-yl]urea
PubChem CID41098235
Molecular FormulaC12H16Cl2N2O
Molecular Weight275.18 g/mol
Exact Mass274.06
IUPAC Name1-(3,4-dichlorophenyl)-3-[(2S)-pentan-2-yl]urea
SMILESCCC[C@H](C)NC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H16Cl2N2O/c1-3-4-8(2)15-12(17)16-9-5-6-10(13)11(14)7-9/h5-8H,3-4H2,1-2H3,(H2,15,16,17)/t8-/m0/s1
InChIKeyLLXHFEHCISKVFP-QMMMGPOBSA-N
XLogP4.30
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.18
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3,4-dichlorophenyl)-3-(1-hydroxypropan-2-yl)urea
CID 43417317
5-[(3,4-dichlorophenyl)carbamoylamino]hexanoic acid
CID 82854342
(2S)-2-[(3,4-dichlorophenyl)carbamoylamino]propanoic acid
CID 945760
1-(1-aminohexan-2-yl)-3-(3,4-dichlorophenyl)urea
CID 80697374
2-[[2-[(3,4-dichlorophenyl)carbamoylamino]acetyl]amino]pentanoic acid
CID 126563751
1-butan-2-yl-3-(3-chloro-4-fluorophenyl)urea
CID 2951179
1-(1,3-dihydro-2-benzofuran-5-yl)-3-pentan-2-ylurea
CID 118767148
2-hydroxy-4-(pentan-2-ylcarbamoylamino)benzoic acid
CID 61183092
1-(1-amino-1-sulfanylidenepropan-2-yl)-3-(3,4-dichlorophenyl)urea
CID 61122804
methyl N-[3-[[(2S)-pentan-2-yl]carbamoylamino]phenyl]carbamate
CID 94152562
1-(1-aminopropan-2-yl)-3-(3-chloro-4-methylphenyl)urea
CID 63731547
(2R)-2-[(3,4-dichlorophenyl)carbamoylamino]-N,N,4-trimethylpentanamide
CID 51957415

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[(2S)-pentan-2-yl]urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[(2S)-pentan-2-yl]urea (CID 41098235) is 1-(3,4-dichlorophenyl)-3-[(2S)-pentan-2-yl]urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[(2S)-pentan-2-yl]urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[(2S)-pentan-2-yl]urea is CCC[C@H](C)NC(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[(2S)-pentan-2-yl]urea?
The InChIKey is LLXHFEHCISKVFP-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16Cl2N2O/c1-3-4-8(2)15-12(17)16-9-5-6-10(13)11(14)7-9/h5-8H,3-4H2,1-2H3,(H2,15,16,17)/t8-/m0/s1.
What are the key properties of 1-(3,4-dichlorophenyl)-3-[(2S)-pentan-2-yl]urea?
1-(3,4-dichlorophenyl)-3-[(2S)-pentan-2-yl]urea has a molecular weight of 275.18 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[(2S)-pentan-2-yl]urea is sourced from PubChem (CID 41098235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).