1-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea

C16H23N3O4S — CID 9086970

IUPAC1-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
SMILESCOC[C@H](C)NC(=S)NNC(=O)/C=C/c1cc(OC)cc(OC)c1
InChIInChI=1S/C16H23N3O4S/c1-11(10-21-2)17-16(24)19-18-15(20)6-5-12-7-13(22-3)9-14(8-12)23-4/h5-9,11H,10H2,1-4H3,(H,18,20)(H2,17,19,24)/b6-5+/t11-/m0/s1
InChIKeyKUAWTNKWIYEXNO-QRGHLMKCSA-N
MW353.44 g/mol
LogP1.25
Rot. Bonds7

About 1-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea

1-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea (PubChem CID 9086970) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is 1-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea.

Molecular Properties

Compound Name1-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
PubChem CID9086970
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC Name1-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
SMILESCOC[C@H](C)NC(=S)NNC(=O)/C=C/c1cc(OC)cc(OC)c1
InChIInChI=1S/C16H23N3O4S/c1-11(10-21-2)17-16(24)19-18-15(20)6-5-12-7-13(22-3)9-14(8-12)23-4/h5-9,11H,10H2,1-4H3,(H,18,20)(H2,17,19,24)/b6-5+/t11-/m0/s1
InChIKeyKUAWTNKWIYEXNO-QRGHLMKCSA-N
XLogP1.25
TPSA80.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(3,5-dimethoxyphenyl)-N-(1-methoxypropan-2-yl)prop-2-enamide
CID 18169436
1-[[(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9477685
1-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9478002
1-(3,5-dimethoxyphenyl)-3-(1-methoxypropan-2-yl)thiourea
CID 115570487
1-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9367532
1-[[(E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9428126
1-[(2R)-1-methoxypropan-2-yl]-3-[(2,4,5-trimethoxybenzoyl)amino]thiourea
CID 9478668
(E)-3-(3,5-dimethoxyphenyl)-N'-[2-(4-methylphenyl)sulfanylacetyl]prop-2-enehydrazide
CID 9091381
N-(4-methoxyphenyl)-2-[2-[2-[[(2S)-1-methoxypropan-2-yl]carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanylacetamide
CID 9477823
1-[(3-methoxy-4-methylbenzoyl)amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9086949
3-[4-(difluoromethoxy)phenyl]-N-(1-methoxypropan-2-yl)prop-2-enamide
CID 73422099
(E)-3-(3,5-dimethoxyphenyl)-N-[1-(4-methoxyphenyl)propyl]prop-2-enamide
CID 18090461

Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
The IUPAC name of 1-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea (CID 9086970) is 1-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea.
What is the SMILES notation for 1-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
The canonical SMILES for 1-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea is COC[C@H](C)NC(=S)NNC(=O)/C=C/c1cc(OC)cc(OC)c1.
What is the InChIKey of 1-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
The InChIKey is KUAWTNKWIYEXNO-QRGHLMKCSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-11(10-21-2)17-16(24)19-18-15(20)6-5-12-7-13(22-3)9-14(8-12)23-4/h5-9,11H,10H2,1-4H3,(H,18,20)(H2,17,19,24)/b6-5+/t11-/m0/s1.
What are the key properties of 1-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
1-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea has a molecular weight of 353.44 g/mol, XLogP of 1.25, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea is sourced from PubChem (CID 9086970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).