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

C14H18ClN3O2S — CID 9478577

IUPAC1-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
SMILESCOC[C@H](C)NC(=S)NNC(=O)/C=C/c1cccc(Cl)c1
InChIInChI=1S/C14H18ClN3O2S/c1-10(9-20-2)16-14(21)18-17-13(19)7-6-11-4-3-5-12(15)8-11/h3-8,10H,9H2,1-2H3,(H,17,19)(H2,16,18,21)/b7-6+/t10-/m0/s1
InChIKeyGHKIHVMPGMDACO-FGEFZZPRSA-N
MW327.84 g/mol
LogP1.88
Rot. Bonds5

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

1-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea (PubChem CID 9478577) has the molecular formula C14H18ClN3O2S and a molecular weight of 327.84 g/mol. Its IUPAC name is 1-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea.

Molecular Properties

Compound Name1-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
PubChem CID9478577
Molecular FormulaC14H18ClN3O2S
Molecular Weight327.84 g/mol
Exact Mass327.08
IUPAC Name1-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
SMILESCOC[C@H](C)NC(=S)NNC(=O)/C=C/c1cccc(Cl)c1
InChIInChI=1S/C14H18ClN3O2S/c1-10(9-20-2)16-14(21)18-17-13(19)7-6-11-4-3-5-12(15)8-11/h3-8,10H,9H2,1-2H3,(H,17,19)(H2,16,18,21)/b7-6+/t10-/m0/s1
InChIKeyGHKIHVMPGMDACO-FGEFZZPRSA-N
XLogP1.88
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.84
LogP ≤ 51.88
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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Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
The IUPAC name of 1-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea (CID 9478577) is 1-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea.
What is the SMILES notation for 1-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
The canonical SMILES for 1-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea is COC[C@H](C)NC(=S)NNC(=O)/C=C/c1cccc(Cl)c1.
What is the InChIKey of 1-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
The InChIKey is GHKIHVMPGMDACO-FGEFZZPRSA-N. The full InChI is InChI=1S/C14H18ClN3O2S/c1-10(9-20-2)16-14(21)18-17-13(19)7-6-11-4-3-5-12(15)8-11/h3-8,10H,9H2,1-2H3,(H,17,19)(H2,16,18,21)/b7-6+/t10-/m0/s1.
What are the key properties of 1-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
1-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea has a molecular weight of 327.84 g/mol, XLogP of 1.88, 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-chlorophenyl)prop-2-enoyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea is sourced from PubChem (CID 9478577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).