1-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)thiourea

C18H18FN3O3S — CID 9469672

IUPAC1-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)thiourea
SMILESCOc1cccc(/C=C/C(=O)NNC(=S)Nc2ccc(F)cc2)c1OC
InChIInChI=1S/C18H18FN3O3S/c1-24-15-5-3-4-12(17(15)25-2)6-11-16(23)21-22-18(26)20-14-9-7-13(19)8-10-14/h3-11H,1-2H3,(H,21,23)(H2,20,22,26)/b11-6+
InChIKeyFSUOVLGFNHONEO-IZZDOVSWSA-N
MW375.43 g/mol
LogP2.87
Rot. Bonds5

About 1-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)thiourea

1-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)thiourea (PubChem CID 9469672) has the molecular formula C18H18FN3O3S and a molecular weight of 375.43 g/mol. Its IUPAC name is 1-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)thiourea
PubChem CID9469672
Molecular FormulaC18H18FN3O3S
Molecular Weight375.43 g/mol
Exact Mass375.11
IUPAC Name1-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)thiourea
SMILESCOc1cccc(/C=C/C(=O)NNC(=S)Nc2ccc(F)cc2)c1OC
InChIInChI=1S/C18H18FN3O3S/c1-24-15-5-3-4-12(17(15)25-2)6-11-16(23)21-22-18(26)20-14-9-7-13(19)8-10-14/h3-11H,1-2H3,(H,21,23)(H2,20,22,26)/b11-6+
InChIKeyFSUOVLGFNHONEO-IZZDOVSWSA-N
XLogP2.87
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

(E)-3-(2,3-dimethoxyphenyl)-N-(4-iodophenyl)prop-2-enamide
CID 2677492
(E)-N-(4-acetamidophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 7945153
(E)-N-[4-(carbamoylamino)phenyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 46518654
(2R)-N'-[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]-2-(4-fluorophenoxy)propanehydrazide
CID 9368256
N'-[3-(2,3-dimethoxyphenyl)prop-2-enoyl]benzohydrazide
CID 4789480
(E)-3-(2,3-dimethoxyphenyl)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 9441423
1-(4-fluorophenyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea
CID 9469508
(E)-N-[4-(azepan-1-yl)phenyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 7582196
(E)-3-(2,3-dimethoxyphenyl)-N-(3-iodophenyl)prop-2-enamide
CID 7928435
(E)-3-(2,3-dimethoxyphenyl)-N',N'-dimethylprop-2-enehydrazide
CID 9163798
(E)-N-(3-chloro-4-methoxyphenyl)-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 2590853
1-(4-fluorophenyl)-3-[[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]amino]thiourea
CID 9469345

Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)thiourea (CID 9469672) is 1-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)thiourea is COc1cccc(/C=C/C(=O)NNC(=S)Nc2ccc(F)cc2)c1OC.
What is the InChIKey of 1-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)thiourea?
The InChIKey is FSUOVLGFNHONEO-IZZDOVSWSA-N. The full InChI is InChI=1S/C18H18FN3O3S/c1-24-15-5-3-4-12(17(15)25-2)6-11-16(23)21-22-18(26)20-14-9-7-13(19)8-10-14/h3-11H,1-2H3,(H,21,23)(H2,20,22,26)/b11-6+.
What are the key properties of 1-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)thiourea?
1-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)thiourea has a molecular weight of 375.43 g/mol, XLogP of 2.87, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 9469672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).