1-[2-[(2S)-2-cyanopropyl]sulfanylphenyl]-3-[(2R)-1-(furan-2-yl)propan-2-yl]urea

C18H21N3O2S — CID 95308178

IUPAC1-[2-[(2S)-2-cyanopropyl]sulfanylphenyl]-3-[(2R)-1-(furan-2-yl)propan-2-yl]urea
SMILESCC(C#N)CSc1ccccc1NC(=O)N[C@H](C)Cc1ccco1
InChIInChI=1S/C18H21N3O2S/c1-13(11-19)12-24-17-8-4-3-7-16(17)21-18(22)20-14(2)10-15-6-5-9-23-15/h3-9,13-14H,10,12H2,1-2H3,(H2,20,21,22)/t13?,14-/m1/s1
InChIKeyFIMIPDNDBPNCEE-ARLHGKGLSA-N
MW343.45 g/mol
LogP4.28
Rot. Bonds7

About 1-[2-[(2S)-2-cyanopropyl]sulfanylphenyl]-3-[(2R)-1-(furan-2-yl)propan-2-yl]urea

1-[2-[(2S)-2-cyanopropyl]sulfanylphenyl]-3-[(2R)-1-(furan-2-yl)propan-2-yl]urea (PubChem CID 95308178) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 1-[2-[(2S)-2-cyanopropyl]sulfanylphenyl]-3-[(2R)-1-(furan-2-yl)propan-2-yl]urea.

Molecular Properties

Compound Name1-[2-[(2S)-2-cyanopropyl]sulfanylphenyl]-3-[(2R)-1-(furan-2-yl)propan-2-yl]urea
PubChem CID95308178
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name1-[2-[(2S)-2-cyanopropyl]sulfanylphenyl]-3-[(2R)-1-(furan-2-yl)propan-2-yl]urea
SMILESCC(C#N)CSc1ccccc1NC(=O)N[C@H](C)Cc1ccco1
InChIInChI=1S/C18H21N3O2S/c1-13(11-19)12-24-17-8-4-3-7-16(17)21-18(22)20-14(2)10-15-6-5-9-23-15/h3-9,13-14H,10,12H2,1-2H3,(H2,20,21,22)/t13?,14-/m1/s1
InChIKeyFIMIPDNDBPNCEE-ARLHGKGLSA-N
XLogP4.28
TPSA78.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyano-N-[1-(furan-2-yl)propan-2-yl]-2-phenylacetamide
CID 62876840
4-[[2-(2-cyanopropylsulfanyl)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122079776
1-(4-chlorophenyl)-3-[1-(furan-2-yl)propan-2-yl]urea
CID 47171952
N'-[1-(furan-2-yl)propan-2-yl]-N-(2-methylphenyl)oxamide
CID 121084178
1-[1-(furan-2-yl)propan-2-yl]-3-pyridin-3-ylurea
CID 47172008
N-[1-(furan-2-yl)propan-2-yl]benzamide
CID 47148390
N-[2-(cyanomethylsulfanyl)phenyl]-2-(furan-2-ylmethylsulfanyl)acetamide
CID 112780898
N-[2-(2-cyanopropylsulfanyl)phenyl]-2-(1-hydroxycyclopentyl)acetamide
CID 111538250
1-[2-[(2R)-2-cyanopropyl]sulfanylphenyl]-3-[3-(cyclopropylmethoxy)propyl]urea
CID 95330552
1-[1-(3-bromophenyl)ethyl]-3-[1-(furan-2-yl)propan-2-yl]urea
CID 55629678
N-[2-[(2R)-2-cyanopropyl]sulfanylphenyl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 95135064
N-[2-(2-cyanopropylsulfanyl)phenyl]-3-methylpyrrolidine-1-carboxamide
CID 86900806

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S)-2-cyanopropyl]sulfanylphenyl]-3-[(2R)-1-(furan-2-yl)propan-2-yl]urea?
The IUPAC name of 1-[2-[(2S)-2-cyanopropyl]sulfanylphenyl]-3-[(2R)-1-(furan-2-yl)propan-2-yl]urea (CID 95308178) is 1-[2-[(2S)-2-cyanopropyl]sulfanylphenyl]-3-[(2R)-1-(furan-2-yl)propan-2-yl]urea.
What is the SMILES notation for 1-[2-[(2S)-2-cyanopropyl]sulfanylphenyl]-3-[(2R)-1-(furan-2-yl)propan-2-yl]urea?
The canonical SMILES for 1-[2-[(2S)-2-cyanopropyl]sulfanylphenyl]-3-[(2R)-1-(furan-2-yl)propan-2-yl]urea is CC(C#N)CSc1ccccc1NC(=O)N[C@H](C)Cc1ccco1.
What is the InChIKey of 1-[2-[(2S)-2-cyanopropyl]sulfanylphenyl]-3-[(2R)-1-(furan-2-yl)propan-2-yl]urea?
The InChIKey is FIMIPDNDBPNCEE-ARLHGKGLSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-13(11-19)12-24-17-8-4-3-7-16(17)21-18(22)20-14(2)10-15-6-5-9-23-15/h3-9,13-14H,10,12H2,1-2H3,(H2,20,21,22)/t13?,14-/m1/s1.
What are the key properties of 1-[2-[(2S)-2-cyanopropyl]sulfanylphenyl]-3-[(2R)-1-(furan-2-yl)propan-2-yl]urea?
1-[2-[(2S)-2-cyanopropyl]sulfanylphenyl]-3-[(2R)-1-(furan-2-yl)propan-2-yl]urea has a molecular weight of 343.45 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S)-2-cyanopropyl]sulfanylphenyl]-3-[(2R)-1-(furan-2-yl)propan-2-yl]urea is sourced from PubChem (CID 95308178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).