1-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-(3-methylbutyl)thiourea

C17H25N3OS — CID 9150368

IUPAC1-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-(3-methylbutyl)thiourea
SMILESCCc1ccc(/C=C/C(=O)NNC(=S)NCCC(C)C)cc1
InChIInChI=1S/C17H25N3OS/c1-4-14-5-7-15(8-6-14)9-10-16(21)19-20-17(22)18-12-11-13(2)3/h5-10,13H,4,11-12H2,1-3H3,(H,19,21)(H2,18,20,22)/b10-9+
InChIKeyBHSCIFQTUZPFSV-MDZDMXLPSA-N
MW319.47 g/mol
LogP2.80
Rot. Bonds6

About 1-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-(3-methylbutyl)thiourea

1-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-(3-methylbutyl)thiourea (PubChem CID 9150368) has the molecular formula C17H25N3OS and a molecular weight of 319.47 g/mol. Its IUPAC name is 1-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-(3-methylbutyl)thiourea.

Molecular Properties

Compound Name1-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-(3-methylbutyl)thiourea
PubChem CID9150368
Molecular FormulaC17H25N3OS
Molecular Weight319.47 g/mol
Exact Mass319.17
IUPAC Name1-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-(3-methylbutyl)thiourea
SMILESCCc1ccc(/C=C/C(=O)NNC(=S)NCCC(C)C)cc1
InChIInChI=1S/C17H25N3OS/c1-4-14-5-7-15(8-6-14)9-10-16(21)19-20-17(22)18-12-11-13(2)3/h5-10,13H,4,11-12H2,1-3H3,(H,19,21)(H2,18,20,22)/b10-9+
InChIKeyBHSCIFQTUZPFSV-MDZDMXLPSA-N
XLogP2.80
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-3-(3-methylbutyl)thiourea
CID 9150304
3-(4-ethylphenyl)-N-propan-2-ylprop-2-enamide
CID 76873451
(E)-3-(4-ethylphenyl)-N-hydroxyprop-2-enamide;propan-2-one
CID 143411738
1-ethyl-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea
CID 6247630
3-(4-ethylphenyl)-N-(4-hydroxy-2-methylbutyl)prop-2-enamide
CID 77112880
N-(1,3-dihydroxypropan-2-yl)-3-(4-ethylphenyl)prop-2-enamide
CID 77064988
3-(4-methoxyphenyl)-N-(3-methylbutyl)prop-2-enamide
CID 3985990
3-(4-ethylphenyl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
CID 77055669
(E)-3-(4-propylphenyl)-N'-[(E)-3-(4-propylphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 21406109
5-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 82010200
N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2837045
methyl (2R)-2-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]propanoate
CID 113257899

Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-(3-methylbutyl)thiourea?
The IUPAC name of 1-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-(3-methylbutyl)thiourea (CID 9150368) is 1-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-(3-methylbutyl)thiourea.
What is the SMILES notation for 1-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-(3-methylbutyl)thiourea?
The canonical SMILES for 1-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-(3-methylbutyl)thiourea is CCc1ccc(/C=C/C(=O)NNC(=S)NCCC(C)C)cc1.
What is the InChIKey of 1-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-(3-methylbutyl)thiourea?
The InChIKey is BHSCIFQTUZPFSV-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H25N3OS/c1-4-14-5-7-15(8-6-14)9-10-16(21)19-20-17(22)18-12-11-13(2)3/h5-10,13H,4,11-12H2,1-3H3,(H,19,21)(H2,18,20,22)/b10-9+.
What are the key properties of 1-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-(3-methylbutyl)thiourea?
1-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-(3-methylbutyl)thiourea has a molecular weight of 319.47 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-(3-methylbutyl)thiourea is sourced from PubChem (CID 9150368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).