1-(1-methoxypropan-2-yl)-3-(thian-4-yl)thiourea

C10H20N2OS2 — CID 115599640

IUPAC1-(1-methoxypropan-2-yl)-3-(thian-4-yl)thiourea
SMILESCOCC(C)NC(=S)NC1CCSCC1
InChIInChI=1S/C10H20N2OS2/c1-8(7-13-2)11-10(14)12-9-3-5-15-6-4-9/h8-9H,3-7H2,1-2H3,(H2,11,12,14)
InChIKeyLKCWHCSEDBMDBO-UHFFFAOYSA-N
MW248.42 g/mol
LogP1.38
Rot. Bonds4

About 1-(1-methoxypropan-2-yl)-3-(thian-4-yl)thiourea

1-(1-methoxypropan-2-yl)-3-(thian-4-yl)thiourea (PubChem CID 115599640) has the molecular formula C10H20N2OS2 and a molecular weight of 248.42 g/mol. Its IUPAC name is 1-(1-methoxypropan-2-yl)-3-(thian-4-yl)thiourea.

Molecular Properties

Compound Name1-(1-methoxypropan-2-yl)-3-(thian-4-yl)thiourea
PubChem CID115599640
Molecular FormulaC10H20N2OS2
Molecular Weight248.42 g/mol
Exact Mass248.10
IUPAC Name1-(1-methoxypropan-2-yl)-3-(thian-4-yl)thiourea
SMILESCOCC(C)NC(=S)NC1CCSCC1
InChIInChI=1S/C10H20N2OS2/c1-8(7-13-2)11-10(14)12-9-3-5-15-6-4-9/h8-9H,3-7H2,1-2H3,(H2,11,12,14)
InChIKeyLKCWHCSEDBMDBO-UHFFFAOYSA-N
XLogP1.38
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.42
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1-methoxypropan-2-yl)-3-(thian-4-ylmethyl)thiourea
CID 115625074
1-[(2S)-1-methoxypropan-2-yl]-3-(2,2,6,6-tetramethylpiperidin-1-ium-4-yl)thiourea
CID 9112302
1-(1-methoxypropan-2-yl)-3-(3-tricyclo[3.2.1.02,4]octanyl)thiourea
CID 114095795
1-(1-ethylpiperidin-3-yl)-3-(1-methoxypropan-2-yl)thiourea
CID 115590162
1-cyclopentyl-3-(1-methoxy-3-methylbutan-2-yl)thiourea
CID 116509022
1-propan-2-yl-3-(thiolan-3-yl)thiourea
CID 103709717
1-(1-methoxypropan-2-yl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
CID 46800324
1-[(2S)-butan-2-yl]-3-cyclohexylthiourea
CID 799366
1-cyclopropyl-3-[1-(dimethylamino)propan-2-yl]thiourea
CID 116509742
1-cyclohexyl-3-pentan-2-ylthiourea
CID 19652331
1-cyclopropyl-3-[4-(dimethylamino)butan-2-yl]thiourea
CID 115596154
N-cycloheptyl-N'-[(2R)-1-methoxypropan-2-yl]oxamide
CID 51894478

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxypropan-2-yl)-3-(thian-4-yl)thiourea?
The IUPAC name of 1-(1-methoxypropan-2-yl)-3-(thian-4-yl)thiourea (CID 115599640) is 1-(1-methoxypropan-2-yl)-3-(thian-4-yl)thiourea.
What is the SMILES notation for 1-(1-methoxypropan-2-yl)-3-(thian-4-yl)thiourea?
The canonical SMILES for 1-(1-methoxypropan-2-yl)-3-(thian-4-yl)thiourea is COCC(C)NC(=S)NC1CCSCC1.
What is the InChIKey of 1-(1-methoxypropan-2-yl)-3-(thian-4-yl)thiourea?
The InChIKey is LKCWHCSEDBMDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2OS2/c1-8(7-13-2)11-10(14)12-9-3-5-15-6-4-9/h8-9H,3-7H2,1-2H3,(H2,11,12,14).
What are the key properties of 1-(1-methoxypropan-2-yl)-3-(thian-4-yl)thiourea?
1-(1-methoxypropan-2-yl)-3-(thian-4-yl)thiourea has a molecular weight of 248.42 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxypropan-2-yl)-3-(thian-4-yl)thiourea is sourced from PubChem (CID 115599640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).