1-(3-methyloxolan-3-yl)-3-prop-2-ynylthiourea

C9H14N2OS — CID 130747140

IUPAC1-(3-methyloxolan-3-yl)-3-prop-2-ynylthiourea
SMILESC#CCNC(=S)NC1(C)CCOC1
InChIInChI=1S/C9H14N2OS/c1-3-5-10-8(13)11-9(2)4-6-12-7-9/h1H,4-7H2,2H3,(H2,10,11,13)
InChIKeyRLHHOSAWVLFADN-UHFFFAOYSA-N
MW198.29 g/mol
LogP0.26
Rot. Bonds2

About 1-(3-methyloxolan-3-yl)-3-prop-2-ynylthiourea

1-(3-methyloxolan-3-yl)-3-prop-2-ynylthiourea (PubChem CID 130747140) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 1-(3-methyloxolan-3-yl)-3-prop-2-ynylthiourea.

Molecular Properties

Compound Name1-(3-methyloxolan-3-yl)-3-prop-2-ynylthiourea
PubChem CID130747140
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name1-(3-methyloxolan-3-yl)-3-prop-2-ynylthiourea
SMILESC#CCNC(=S)NC1(C)CCOC1
InChIInChI=1S/C9H14N2OS/c1-3-5-10-8(13)11-9(2)4-6-12-7-9/h1H,4-7H2,2H3,(H2,10,11,13)
InChIKeyRLHHOSAWVLFADN-UHFFFAOYSA-N
XLogP0.26
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methyloxan-3-yl)-3-propylthiourea
CID 103895749
1-(4-methyloxan-4-yl)-3-propylthiourea
CID 116510244
1-(3-methyloxolan-3-yl)-3-phenylthiourea
CID 115766471
1-(2-methoxyethyl)-3-(4-methyloxan-4-yl)thiourea
CID 116510249
3-[(3-methyloxolan-3-yl)amino]-2,3-dioxopropanoic acid
CID 130696078
1-ethoxy-3-(3-methyloxolan-3-yl)urea
CID 130615932
1-tert-butyl-3-(3-methyloxolan-3-yl)urea
CID 115766446
N-(3-methyloxolan-3-yl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107035447
1-(2-methyl-3-methylsulfanylpropyl)-3-(3-methyloxolan-3-yl)urea
CID 84590729
2-amino-3-methoxy-N-(3-methyloxolan-3-yl)propanamide;hydrochloride
CID 120993557
(3R)-1-[(3-methyloxolan-3-yl)carbamoyl]piperidine-3-carboxylic acid
CID 104865261
1-(1-methylcyclopentyl)-3-(2-methylpropyl)thiourea
CID 115593471

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyloxolan-3-yl)-3-prop-2-ynylthiourea?
The IUPAC name of 1-(3-methyloxolan-3-yl)-3-prop-2-ynylthiourea (CID 130747140) is 1-(3-methyloxolan-3-yl)-3-prop-2-ynylthiourea.
What is the SMILES notation for 1-(3-methyloxolan-3-yl)-3-prop-2-ynylthiourea?
The canonical SMILES for 1-(3-methyloxolan-3-yl)-3-prop-2-ynylthiourea is C#CCNC(=S)NC1(C)CCOC1.
What is the InChIKey of 1-(3-methyloxolan-3-yl)-3-prop-2-ynylthiourea?
The InChIKey is RLHHOSAWVLFADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-3-5-10-8(13)11-9(2)4-6-12-7-9/h1H,4-7H2,2H3,(H2,10,11,13).
What are the key properties of 1-(3-methyloxolan-3-yl)-3-prop-2-ynylthiourea?
1-(3-methyloxolan-3-yl)-3-prop-2-ynylthiourea has a molecular weight of 198.29 g/mol, XLogP of 0.26, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyloxolan-3-yl)-3-prop-2-ynylthiourea is sourced from PubChem (CID 130747140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).