1-[1-(1H-indol-5-yl)-3-oxopropan-2-yl]-3-[(E)-prop-1-enyl]thiourea

C15H17N3OS — CID 143034653

IUPAC1-[1-(1H-indol-5-yl)-3-oxopropan-2-yl]-3-[(E)-prop-1-enyl]thiourea
SMILESC/C=C/NC(=S)NC(C=O)Cc1ccc2[nH]ccc2c1
InChIInChI=1S/C15H17N3OS/c1-2-6-17-15(20)18-13(10-19)9-11-3-4-14-12(8-11)5-7-16-14/h2-8,10,13,16H,9H2,1H3,(H2,17,18,20)/b6-2+
InChIKeyNXWFCKYGSUROLM-QHHAFSJGSA-N
MW287.39 g/mol
LogP2.28
Rot. Bonds5

About 1-[1-(1H-indol-5-yl)-3-oxopropan-2-yl]-3-[(E)-prop-1-enyl]thiourea

1-[1-(1H-indol-5-yl)-3-oxopropan-2-yl]-3-[(E)-prop-1-enyl]thiourea (PubChem CID 143034653) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is 1-[1-(1H-indol-5-yl)-3-oxopropan-2-yl]-3-[(E)-prop-1-enyl]thiourea.

Molecular Properties

Compound Name1-[1-(1H-indol-5-yl)-3-oxopropan-2-yl]-3-[(E)-prop-1-enyl]thiourea
PubChem CID143034653
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name1-[1-(1H-indol-5-yl)-3-oxopropan-2-yl]-3-[(E)-prop-1-enyl]thiourea
SMILESC/C=C/NC(=S)NC(C=O)Cc1ccc2[nH]ccc2c1
InChIInChI=1S/C15H17N3OS/c1-2-6-17-15(20)18-13(10-19)9-11-3-4-14-12(8-11)5-7-16-14/h2-8,10,13,16H,9H2,1H3,(H2,17,18,20)/b6-2+
InChIKeyNXWFCKYGSUROLM-QHHAFSJGSA-N
XLogP2.28
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(1H-indol-5-ylmethyl)-3-(2-phenylethenyl)thiourea
CID 174457865
5-pent-3-enyl-1H-indole
CID 54525376
1-(1H-indol-5-yl)-4-methylpentan-3-one
CID 22572822
3-[3-(1H-indol-5-yl)propanoylamino]butanoic acid
CID 120522675
4-[(1H-indol-5-ylmethylamino)methyl]benzaldehyde
CID 178072305
1-(1H-indol-5-ylmethyl)-3-(2-phenylethyl)thiourea
CID 59088051
5-(4-methylpentyl)-1H-indole
CID 143660626
N-(2-hydroxypropyl)-2-(1H-indol-5-yl)acetamide
CID 84577469
N-(1H-indol-5-ylmethyl)-2-propan-2-yloxyethanamine
CID 102911874
5-(ethylsulfonylmethyl)-1H-indole
CID 67811404
2-(1H-indol-5-yl)-N-methylethanamine
CID 82374641
1-(1H-indol-5-yl)-2-methylpropan-2-ol
CID 117119070

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1H-indol-5-yl)-3-oxopropan-2-yl]-3-[(E)-prop-1-enyl]thiourea?
The IUPAC name of 1-[1-(1H-indol-5-yl)-3-oxopropan-2-yl]-3-[(E)-prop-1-enyl]thiourea (CID 143034653) is 1-[1-(1H-indol-5-yl)-3-oxopropan-2-yl]-3-[(E)-prop-1-enyl]thiourea.
What is the SMILES notation for 1-[1-(1H-indol-5-yl)-3-oxopropan-2-yl]-3-[(E)-prop-1-enyl]thiourea?
The canonical SMILES for 1-[1-(1H-indol-5-yl)-3-oxopropan-2-yl]-3-[(E)-prop-1-enyl]thiourea is C/C=C/NC(=S)NC(C=O)Cc1ccc2[nH]ccc2c1.
What is the InChIKey of 1-[1-(1H-indol-5-yl)-3-oxopropan-2-yl]-3-[(E)-prop-1-enyl]thiourea?
The InChIKey is NXWFCKYGSUROLM-QHHAFSJGSA-N. The full InChI is InChI=1S/C15H17N3OS/c1-2-6-17-15(20)18-13(10-19)9-11-3-4-14-12(8-11)5-7-16-14/h2-8,10,13,16H,9H2,1H3,(H2,17,18,20)/b6-2+.
What are the key properties of 1-[1-(1H-indol-5-yl)-3-oxopropan-2-yl]-3-[(E)-prop-1-enyl]thiourea?
1-[1-(1H-indol-5-yl)-3-oxopropan-2-yl]-3-[(E)-prop-1-enyl]thiourea has a molecular weight of 287.39 g/mol, XLogP of 2.28, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1H-indol-5-yl)-3-oxopropan-2-yl]-3-[(E)-prop-1-enyl]thiourea is sourced from PubChem (CID 143034653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).