1-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea

C14H17ClFN3O2S — CID 9478002

IUPAC1-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
SMILESCOC[C@@H](C)NC(=S)NNC(=O)/C=C/c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H17ClFN3O2S/c1-9(8-21-2)17-14(22)19-18-13(20)6-4-10-3-5-12(16)11(15)7-10/h3-7,9H,8H2,1-2H3,(H,18,20)(H2,17,19,22)/b6-4+/t9-/m1/s1
InChIKeyFQROXAUCBPXRLL-OTQAPUNGSA-N
MW345.83 g/mol
LogP2.02
Rot. Bonds5

About 1-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea

1-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea (PubChem CID 9478002) has the molecular formula C14H17ClFN3O2S and a molecular weight of 345.83 g/mol. Its IUPAC name is 1-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea.

Molecular Properties

Compound Name1-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
PubChem CID9478002
Molecular FormulaC14H17ClFN3O2S
Molecular Weight345.83 g/mol
Exact Mass345.07
IUPAC Name1-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
SMILESCOC[C@@H](C)NC(=S)NNC(=O)/C=C/c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H17ClFN3O2S/c1-9(8-21-2)17-14(22)19-18-13(20)6-4-10-3-5-12(16)11(15)7-10/h3-7,9H,8H2,1-2H3,(H,18,20)(H2,17,19,22)/b6-4+/t9-/m1/s1
InChIKeyFQROXAUCBPXRLL-OTQAPUNGSA-N
XLogP2.02
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9086970
1-[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9477685
2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-4-methoxybutanoic acid
CID 76944120
1-[[(E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9428126
(2S)-2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-3-methylpentanoic acid
CID 61172411
(2R)-2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-4-methylpentanoic acid
CID 78975801
1-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-3-(3-methylbutyl)thiourea
CID 9150304
(E)-3-(3-chloro-4-fluorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide
CID 93041563
1-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-3-(4-chlorophenyl)thiourea
CID 9469023
3-[4-(difluoromethoxy)phenyl]-N-(1-methoxypropan-2-yl)prop-2-enamide
CID 73422099
N'-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-2-methylbenzohydrazide
CID 9220813
methyl 2-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl-propan-2-ylamino]acetate
CID 76879998

Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea?
The IUPAC name of 1-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea (CID 9478002) is 1-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea.
What is the SMILES notation for 1-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea?
The canonical SMILES for 1-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea is COC[C@@H](C)NC(=S)NNC(=O)/C=C/c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea?
The InChIKey is FQROXAUCBPXRLL-OTQAPUNGSA-N. The full InChI is InChI=1S/C14H17ClFN3O2S/c1-9(8-21-2)17-14(22)19-18-13(20)6-4-10-3-5-12(16)11(15)7-10/h3-7,9H,8H2,1-2H3,(H,18,20)(H2,17,19,22)/b6-4+/t9-/m1/s1.
What are the key properties of 1-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea?
1-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea has a molecular weight of 345.83 g/mol, XLogP of 2.02, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea is sourced from PubChem (CID 9478002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).