1-[[(2R)-2-(2-chlorophenoxy)propanoyl]amino]-3-prop-2-enylthiourea

C13H16ClN3O2S — CID 27509995

IUPAC1-[[(2R)-2-(2-chlorophenoxy)propanoyl]amino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NNC(=O)[C@@H](C)Oc1ccccc1Cl
InChIInChI=1S/C13H16ClN3O2S/c1-3-8-15-13(20)17-16-12(18)9(2)19-11-7-5-4-6-10(11)14/h3-7,9H,1,8H2,2H3,(H,16,18)(H2,15,17,20)/t9-/m1/s1
InChIKeyHGPZANWABQTRNN-SECBINFHSA-N
MW313.81 g/mol
LogP1.79
Rot. Bonds5

About 1-[[(2R)-2-(2-chlorophenoxy)propanoyl]amino]-3-prop-2-enylthiourea

1-[[(2R)-2-(2-chlorophenoxy)propanoyl]amino]-3-prop-2-enylthiourea (PubChem CID 27509995) has the molecular formula C13H16ClN3O2S and a molecular weight of 313.81 g/mol. Its IUPAC name is 1-[[(2R)-2-(2-chlorophenoxy)propanoyl]amino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[[(2R)-2-(2-chlorophenoxy)propanoyl]amino]-3-prop-2-enylthiourea
PubChem CID27509995
Molecular FormulaC13H16ClN3O2S
Molecular Weight313.81 g/mol
Exact Mass313.07
IUPAC Name1-[[(2R)-2-(2-chlorophenoxy)propanoyl]amino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NNC(=O)[C@@H](C)Oc1ccccc1Cl
InChIInChI=1S/C13H16ClN3O2S/c1-3-8-15-13(20)17-16-12(18)9(2)19-11-7-5-4-6-10(11)14/h3-7,9H,1,8H2,2H3,(H,16,18)(H2,15,17,20)/t9-/m1/s1
InChIKeyHGPZANWABQTRNN-SECBINFHSA-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-methylthiourea
CID 40645974
1-[2-(2,4-difluorophenoxy)propanoylamino]-3-prop-2-enylthiourea
CID 17373407
1-[2-(3-chlorophenoxy)propanoylamino]-3-prop-2-enylthiourea
CID 17371318
N'-[2-(2-chlorophenoxy)propanoyl]-2-prop-2-enoxybenzohydrazide
CID 4932333
2-(3-chloro-2-formylphenoxy)-N-prop-2-enylpropanamide
CID 60791308
2-(2-chlorophenoxy)-N'-[2-(2-chlorophenoxy)acetyl]propanehydrazide
CID 4932286
2-(2-hydroxyphenoxy)-N-prop-2-enylpropanamide
CID 43143434
2-(2-chlorophenoxy)-N-[4-(ethylcarbamothioylamino)phenyl]propanamide
CID 43888076
1-benzyl-3-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]thiourea
CID 7010205
2-(2-chlorophenoxy)-N-(2-chloroprop-2-enyl)propanamide
CID 115636700
2-(2-chlorophenoxy)-N-[(2S)-2-hydroxypropyl]propanamide
CID 83030471
(2S)-N'-[(2R)-2-(2-chlorophenoxy)propanoyl]-2-naphthalen-2-yloxypropanehydrazide
CID 8757659

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-2-(2-chlorophenoxy)propanoyl]amino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[[(2R)-2-(2-chlorophenoxy)propanoyl]amino]-3-prop-2-enylthiourea (CID 27509995) is 1-[[(2R)-2-(2-chlorophenoxy)propanoyl]amino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[[(2R)-2-(2-chlorophenoxy)propanoyl]amino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[[(2R)-2-(2-chlorophenoxy)propanoyl]amino]-3-prop-2-enylthiourea is C=CCNC(=S)NNC(=O)[C@@H](C)Oc1ccccc1Cl.
What is the InChIKey of 1-[[(2R)-2-(2-chlorophenoxy)propanoyl]amino]-3-prop-2-enylthiourea?
The InChIKey is HGPZANWABQTRNN-SECBINFHSA-N. The full InChI is InChI=1S/C13H16ClN3O2S/c1-3-8-15-13(20)17-16-12(18)9(2)19-11-7-5-4-6-10(11)14/h3-7,9H,1,8H2,2H3,(H,16,18)(H2,15,17,20)/t9-/m1/s1.
What are the key properties of 1-[[(2R)-2-(2-chlorophenoxy)propanoyl]amino]-3-prop-2-enylthiourea?
1-[[(2R)-2-(2-chlorophenoxy)propanoyl]amino]-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-[[(2R)-2-(2-chlorophenoxy)propanoyl]amino]-3-prop-2-enylthiourea is sourced from PubChem (CID 27509995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).