1-[2-(3-chlorophenoxy)propanoylamino]-3-prop-2-enylthiourea

C13H16ClN3O2S — CID 17371318

IUPAC1-[2-(3-chlorophenoxy)propanoylamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NNC(=O)C(C)Oc1cccc(Cl)c1
InChIInChI=1S/C13H16ClN3O2S/c1-3-7-15-13(20)17-16-12(18)9(2)19-11-6-4-5-10(14)8-11/h3-6,8-9H,1,7H2,2H3,(H,16,18)(H2,15,17,20)
InChIKeyCRBSSCOCGHNEPV-UHFFFAOYSA-N
MW313.81 g/mol
LogP1.79
Rot. Bonds5

About 1-[2-(3-chlorophenoxy)propanoylamino]-3-prop-2-enylthiourea

1-[2-(3-chlorophenoxy)propanoylamino]-3-prop-2-enylthiourea (PubChem CID 17371318) has the molecular formula C13H16ClN3O2S and a molecular weight of 313.81 g/mol. Its IUPAC name is 1-[2-(3-chlorophenoxy)propanoylamino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[2-(3-chlorophenoxy)propanoylamino]-3-prop-2-enylthiourea
PubChem CID17371318
Molecular FormulaC13H16ClN3O2S
Molecular Weight313.81 g/mol
Exact Mass313.07
IUPAC Name1-[2-(3-chlorophenoxy)propanoylamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NNC(=O)C(C)Oc1cccc(Cl)c1
InChIInChI=1S/C13H16ClN3O2S/c1-3-7-15-13(20)17-16-12(18)9(2)19-11-6-4-5-10(14)8-11/h3-6,8-9H,1,7H2,2H3,(H,16,18)(H2,15,17,20)
InChIKeyCRBSSCOCGHNEPV-UHFFFAOYSA-N
XLogP1.79
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-[[(2R)-2-(2-chlorophenoxy)propanoyl]amino]-3-prop-2-enylthiourea
CID 27509995
(2R)-2-(3-chlorophenoxy)-N-[2-[[(2R)-2-(3-chlorophenoxy)propanoyl]amino]ethyl]propanamide
CID 2165550
1-[2-(2,4-difluorophenoxy)propanoylamino]-3-prop-2-enylthiourea
CID 17373407
(2S)-2-(3-chlorophenoxy)-N-(4-prop-2-enoxyphenyl)propanamide
CID 30395136
(2S)-2-(3-chlorophenoxy)-N-(2-methylpropyl)propanamide
CID 966270
(2R)-2-(3-aminophenoxy)-N-prop-2-enylpropanamide
CID 93455625
2-(3-chlorophenoxy)-N-(3-methylbutan-2-yl)propanamide
CID 78780294
2-(4-chloro-2-formylphenoxy)-N-prop-2-enylpropanamide
CID 43324815
2-(3-chlorophenoxy)propanehydrazide
CID 2832641
(2S)-2-(3-chlorophenoxy)-N-(3-propan-2-yloxypropyl)propanamide
CID 92647207
2-[3-(1-aminoethyl)phenoxy]-N-prop-2-enylpropanamide
CID 60878639
N-(1-amino-1-sulfanylidenepropan-2-yl)-2-(3-chlorophenoxy)propanamide
CID 62227029

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenoxy)propanoylamino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[2-(3-chlorophenoxy)propanoylamino]-3-prop-2-enylthiourea (CID 17371318) is 1-[2-(3-chlorophenoxy)propanoylamino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[2-(3-chlorophenoxy)propanoylamino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[2-(3-chlorophenoxy)propanoylamino]-3-prop-2-enylthiourea is C=CCNC(=S)NNC(=O)C(C)Oc1cccc(Cl)c1.
What is the InChIKey of 1-[2-(3-chlorophenoxy)propanoylamino]-3-prop-2-enylthiourea?
The InChIKey is CRBSSCOCGHNEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2S/c1-3-7-15-13(20)17-16-12(18)9(2)19-11-6-4-5-10(14)8-11/h3-6,8-9H,1,7H2,2H3,(H,16,18)(H2,15,17,20).
What are the key properties of 1-[2-(3-chlorophenoxy)propanoylamino]-3-prop-2-enylthiourea?
1-[2-(3-chlorophenoxy)propanoylamino]-3-prop-2-enylthiourea has a molecular weight of 313.81 g/mol, XLogP of 1.79, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenoxy)propanoylamino]-3-prop-2-enylthiourea is sourced from PubChem (CID 17371318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).