1-(3-imidazol-1-ylpropyl)-3-[(2S)-1-methoxypropan-2-yl]thiourea

C11H20N4OS — CID 40519952

IUPAC1-(3-imidazol-1-ylpropyl)-3-[(2S)-1-methoxypropan-2-yl]thiourea
SMILESCOC[C@H](C)NC(=S)NCCCn1ccnc1
InChIInChI=1S/C11H20N4OS/c1-10(8-16-2)14-11(17)13-4-3-6-15-7-5-12-9-15/h5,7,9-10H,3-4,6,8H2,1-2H3,(H2,13,14,17)/t10-/m0/s1
InChIKeyMUXMSUVJGMHVQQ-JTQLQIEISA-N
MW256.38 g/mol
LogP0.77
Rot. Bonds7

About 1-(3-imidazol-1-ylpropyl)-3-[(2S)-1-methoxypropan-2-yl]thiourea

1-(3-imidazol-1-ylpropyl)-3-[(2S)-1-methoxypropan-2-yl]thiourea (PubChem CID 40519952) has the molecular formula C11H20N4OS and a molecular weight of 256.38 g/mol. Its IUPAC name is 1-(3-imidazol-1-ylpropyl)-3-[(2S)-1-methoxypropan-2-yl]thiourea.

Molecular Properties

Compound Name1-(3-imidazol-1-ylpropyl)-3-[(2S)-1-methoxypropan-2-yl]thiourea
PubChem CID40519952
Molecular FormulaC11H20N4OS
Molecular Weight256.38 g/mol
Exact Mass256.14
IUPAC Name1-(3-imidazol-1-ylpropyl)-3-[(2S)-1-methoxypropan-2-yl]thiourea
SMILESCOC[C@H](C)NC(=S)NCCCn1ccnc1
InChIInChI=1S/C11H20N4OS/c1-10(8-16-2)14-11(17)13-4-3-6-15-7-5-12-9-15/h5,7,9-10H,3-4,6,8H2,1-2H3,(H2,13,14,17)/t10-/m0/s1
InChIKeyMUXMSUVJGMHVQQ-JTQLQIEISA-N
XLogP0.77
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.38
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-(3-imidazol-1-ylpropyl)-1-methoxypropan-2-amine
CID 94210912
1-(3-imidazol-1-ylpropyl)-3-propylthiourea
CID 17374308
2-(2-imidazol-1-ylethyl)-1-(1-methoxypropan-2-yl)guanidine
CID 111030816
1-(1-imidazol-1-ylpropan-2-yl)-3-propylthiourea
CID 115583370
(2S)-2-amino-N-(3-imidazol-1-ylpropyl)-3-methylpentanethioamide
CID 87554180
1-(1-imidazol-1-ylpropan-2-yl)-3-(2-methylpropyl)thiourea
CID 115583371
1-(3-imidazol-1-ylpropyl)-3-(3-methoxypropyl)-2-methylguanidine
CID 110974967
potassium N-(3-imidazol-1-ylpropyl)carbamodithioate
CID 57326228
1-(3-imidazol-1-ylpropyl)-3-(4-methylsulfanylphenyl)thiourea
CID 6539187
1-(1-methoxypropan-2-yl)-3-(2-propan-2-yloxyethyl)thiourea
CID 104587643
1-(3,5-dimethylphenyl)-3-(3-imidazol-1-ylpropyl)thiourea
CID 4506024
1-(1-methoxypropan-2-yl)-3-(7-methyloctyl)thiourea
CID 103601039

Frequently Asked Questions

What is the IUPAC name of 1-(3-imidazol-1-ylpropyl)-3-[(2S)-1-methoxypropan-2-yl]thiourea?
The IUPAC name of 1-(3-imidazol-1-ylpropyl)-3-[(2S)-1-methoxypropan-2-yl]thiourea (CID 40519952) is 1-(3-imidazol-1-ylpropyl)-3-[(2S)-1-methoxypropan-2-yl]thiourea.
What is the SMILES notation for 1-(3-imidazol-1-ylpropyl)-3-[(2S)-1-methoxypropan-2-yl]thiourea?
The canonical SMILES for 1-(3-imidazol-1-ylpropyl)-3-[(2S)-1-methoxypropan-2-yl]thiourea is COC[C@H](C)NC(=S)NCCCn1ccnc1.
What is the InChIKey of 1-(3-imidazol-1-ylpropyl)-3-[(2S)-1-methoxypropan-2-yl]thiourea?
The InChIKey is MUXMSUVJGMHVQQ-JTQLQIEISA-N. The full InChI is InChI=1S/C11H20N4OS/c1-10(8-16-2)14-11(17)13-4-3-6-15-7-5-12-9-15/h5,7,9-10H,3-4,6,8H2,1-2H3,(H2,13,14,17)/t10-/m0/s1.
What are the key properties of 1-(3-imidazol-1-ylpropyl)-3-[(2S)-1-methoxypropan-2-yl]thiourea?
1-(3-imidazol-1-ylpropyl)-3-[(2S)-1-methoxypropan-2-yl]thiourea has a molecular weight of 256.38 g/mol, XLogP of 0.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-imidazol-1-ylpropyl)-3-[(2S)-1-methoxypropan-2-yl]thiourea is sourced from PubChem (CID 40519952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).