1-ethyl-3-[4-[4-(ethylcarbamoylamino)phenyl]sulfanylphenyl]urea

C18H22N4O2S — CID 27276347

IUPAC1-ethyl-3-[4-[4-(ethylcarbamoylamino)phenyl]sulfanylphenyl]urea
SMILESCCNC(=O)Nc1ccc(Sc2ccc(NC(=O)NCC)cc2)cc1
InChIInChI=1S/C18H22N4O2S/c1-3-19-17(23)21-13-5-9-15(10-6-13)25-16-11-7-14(8-12-16)22-18(24)20-4-2/h5-12H,3-4H2,1-2H3,(H2,19,21,23)(H2,20,22,24)
InChIKeyICMLHVUTGQSVDU-UHFFFAOYSA-N
MW358.47 g/mol
LogP4.12
Rot. Bonds6

About 1-ethyl-3-[4-[4-(ethylcarbamoylamino)phenyl]sulfanylphenyl]urea

1-ethyl-3-[4-[4-(ethylcarbamoylamino)phenyl]sulfanylphenyl]urea (PubChem CID 27276347) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 1-ethyl-3-[4-[4-(ethylcarbamoylamino)phenyl]sulfanylphenyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-[4-(ethylcarbamoylamino)phenyl]sulfanylphenyl]urea
PubChem CID27276347
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name1-ethyl-3-[4-[4-(ethylcarbamoylamino)phenyl]sulfanylphenyl]urea
SMILESCCNC(=O)Nc1ccc(Sc2ccc(NC(=O)NCC)cc2)cc1
InChIInChI=1S/C18H22N4O2S/c1-3-19-17(23)21-13-5-9-15(10-6-13)25-16-11-7-14(8-12-16)22-18(24)20-4-2/h5-12H,3-4H2,1-2H3,(H2,19,21,23)(H2,20,22,24)
InChIKeyICMLHVUTGQSVDU-UHFFFAOYSA-N
XLogP4.12
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 20721116
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1-ethyl-3-(4-propoxyphenyl)urea
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1-[4-(ethylcarbamoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112557953
1-(2-methoxyethyl)-3-(4-methylsulfanylphenyl)urea
CID 47033133
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1-ethyl-3-(4-piperidin-1-ylphenyl)urea
CID 108890460
1-[4-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazol-5-yl]sulfanylphenyl]-3-ethylurea
CID 154691891
2-(4-acetamidophenyl)sulfanyl-N-ethylacetamide
CID 35964472
1-ethyl-3-phenylurea;N-ethylpropan-1-amine
CID 70474820
N-ethyl-4-[(4-methylsulfanylbenzoyl)amino]benzamide
CID 78892378

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[4-(ethylcarbamoylamino)phenyl]sulfanylphenyl]urea?
The IUPAC name of 1-ethyl-3-[4-[4-(ethylcarbamoylamino)phenyl]sulfanylphenyl]urea (CID 27276347) is 1-ethyl-3-[4-[4-(ethylcarbamoylamino)phenyl]sulfanylphenyl]urea.
What is the SMILES notation for 1-ethyl-3-[4-[4-(ethylcarbamoylamino)phenyl]sulfanylphenyl]urea?
The canonical SMILES for 1-ethyl-3-[4-[4-(ethylcarbamoylamino)phenyl]sulfanylphenyl]urea is CCNC(=O)Nc1ccc(Sc2ccc(NC(=O)NCC)cc2)cc1.
What is the InChIKey of 1-ethyl-3-[4-[4-(ethylcarbamoylamino)phenyl]sulfanylphenyl]urea?
The InChIKey is ICMLHVUTGQSVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-3-19-17(23)21-13-5-9-15(10-6-13)25-16-11-7-14(8-12-16)22-18(24)20-4-2/h5-12H,3-4H2,1-2H3,(H2,19,21,23)(H2,20,22,24).
What are the key properties of 1-ethyl-3-[4-[4-(ethylcarbamoylamino)phenyl]sulfanylphenyl]urea?
1-ethyl-3-[4-[4-(ethylcarbamoylamino)phenyl]sulfanylphenyl]urea has a molecular weight of 358.47 g/mol, XLogP of 4.12, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-[4-(ethylcarbamoylamino)phenyl]sulfanylphenyl]urea is sourced from PubChem (CID 27276347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).