1-[amino(morpholin-4-ium-4-ylidene)methyl]-3-prop-2-enylthiourea

C9H17N4OS+ — CID 7036750

IUPAC1-[amino(morpholin-4-ium-4-ylidene)methyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NC(N)=[N+]1CCOCC1
InChIInChI=1S/C9H16N4OS/c1-2-3-11-9(15)12-8(10)13-4-6-14-7-5-13/h2H,1,3-7H2,(H3,10,11,12,15)/p+1
InChIKeyYLRLWTMVMSGQOJ-UHFFFAOYSA-O
MW229.33 g/mol
LogP-1.01
Rot. Bonds2

About 1-[amino(morpholin-4-ium-4-ylidene)methyl]-3-prop-2-enylthiourea

1-[amino(morpholin-4-ium-4-ylidene)methyl]-3-prop-2-enylthiourea (PubChem CID 7036750) has the molecular formula C9H17N4OS+ and a molecular weight of 229.33 g/mol. Its IUPAC name is 1-[amino(morpholin-4-ium-4-ylidene)methyl]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[amino(morpholin-4-ium-4-ylidene)methyl]-3-prop-2-enylthiourea
PubChem CID7036750
Molecular FormulaC9H17N4OS+
Molecular Weight229.33 g/mol
Exact Mass229.11
IUPAC Name1-[amino(morpholin-4-ium-4-ylidene)methyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NC(N)=[N+]1CCOCC1
InChIInChI=1S/C9H16N4OS/c1-2-3-11-9(15)12-8(10)13-4-6-14-7-5-13/h2H,1,3-7H2,(H3,10,11,12,15)/p+1
InChIKeyYLRLWTMVMSGQOJ-UHFFFAOYSA-O
XLogP-1.01
TPSA62.32 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 5-1.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[amino(morpholin-4-ium-4-ylidene)methyl]-3-prop-2-enylthiourea?
The IUPAC name of 1-[amino(morpholin-4-ium-4-ylidene)methyl]-3-prop-2-enylthiourea (CID 7036750) is 1-[amino(morpholin-4-ium-4-ylidene)methyl]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[amino(morpholin-4-ium-4-ylidene)methyl]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[amino(morpholin-4-ium-4-ylidene)methyl]-3-prop-2-enylthiourea is C=CCNC(=S)NC(N)=[N+]1CCOCC1.
What is the InChIKey of 1-[amino(morpholin-4-ium-4-ylidene)methyl]-3-prop-2-enylthiourea?
The InChIKey is YLRLWTMVMSGQOJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H16N4OS/c1-2-3-11-9(15)12-8(10)13-4-6-14-7-5-13/h2H,1,3-7H2,(H3,10,11,12,15)/p+1.
What are the key properties of 1-[amino(morpholin-4-ium-4-ylidene)methyl]-3-prop-2-enylthiourea?
1-[amino(morpholin-4-ium-4-ylidene)methyl]-3-prop-2-enylthiourea has a molecular weight of 229.33 g/mol, XLogP of -1.01, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino(morpholin-4-ium-4-ylidene)methyl]-3-prop-2-enylthiourea is sourced from PubChem (CID 7036750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).