1-(1-methoxypropan-2-yl)-3-[(Z)-(3-methylcyclopent-2-en-1-ylidene)amino]thiourea

C11H19N3OS — CID 75412833

IUPAC1-(1-methoxypropan-2-yl)-3-[(Z)-(3-methylcyclopent-2-en-1-ylidene)amino]thiourea
SMILESCOCC(C)NC(=S)N/N=C1\C=C(C)CC1
InChIInChI=1S/C11H19N3OS/c1-8-4-5-10(6-8)13-14-11(16)12-9(2)7-15-3/h6,9H,4-5,7H2,1-3H3,(H2,12,14,16)/b13-10-
InChIKeyPUPRGKRCRPQCQS-RAXLEYEMSA-N
MW241.36 g/mol
LogP1.58
Rot. Bonds4

About 1-(1-methoxypropan-2-yl)-3-[(Z)-(3-methylcyclopent-2-en-1-ylidene)amino]thiourea

1-(1-methoxypropan-2-yl)-3-[(Z)-(3-methylcyclopent-2-en-1-ylidene)amino]thiourea (PubChem CID 75412833) has the molecular formula C11H19N3OS and a molecular weight of 241.36 g/mol. Its IUPAC name is 1-(1-methoxypropan-2-yl)-3-[(Z)-(3-methylcyclopent-2-en-1-ylidene)amino]thiourea.

Molecular Properties

Compound Name1-(1-methoxypropan-2-yl)-3-[(Z)-(3-methylcyclopent-2-en-1-ylidene)amino]thiourea
PubChem CID75412833
Molecular FormulaC11H19N3OS
Molecular Weight241.36 g/mol
Exact Mass241.12
IUPAC Name1-(1-methoxypropan-2-yl)-3-[(Z)-(3-methylcyclopent-2-en-1-ylidene)amino]thiourea
SMILESCOCC(C)NC(=S)N/N=C1\C=C(C)CC1
InChIInChI=1S/C11H19N3OS/c1-8-4-5-10(6-8)13-14-11(16)12-9(2)7-15-3/h6,9H,4-5,7H2,1-3H3,(H2,12,14,16)/b13-10-
InChIKeyPUPRGKRCRPQCQS-RAXLEYEMSA-N
XLogP1.58
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxypropan-2-yl)-3-[(Z)-(3-methylcyclopent-2-en-1-ylidene)amino]thiourea?
The IUPAC name of 1-(1-methoxypropan-2-yl)-3-[(Z)-(3-methylcyclopent-2-en-1-ylidene)amino]thiourea (CID 75412833) is 1-(1-methoxypropan-2-yl)-3-[(Z)-(3-methylcyclopent-2-en-1-ylidene)amino]thiourea.
What is the SMILES notation for 1-(1-methoxypropan-2-yl)-3-[(Z)-(3-methylcyclopent-2-en-1-ylidene)amino]thiourea?
The canonical SMILES for 1-(1-methoxypropan-2-yl)-3-[(Z)-(3-methylcyclopent-2-en-1-ylidene)amino]thiourea is COCC(C)NC(=S)N/N=C1\C=C(C)CC1.
What is the InChIKey of 1-(1-methoxypropan-2-yl)-3-[(Z)-(3-methylcyclopent-2-en-1-ylidene)amino]thiourea?
The InChIKey is PUPRGKRCRPQCQS-RAXLEYEMSA-N. The full InChI is InChI=1S/C11H19N3OS/c1-8-4-5-10(6-8)13-14-11(16)12-9(2)7-15-3/h6,9H,4-5,7H2,1-3H3,(H2,12,14,16)/b13-10-.
What are the key properties of 1-(1-methoxypropan-2-yl)-3-[(Z)-(3-methylcyclopent-2-en-1-ylidene)amino]thiourea?
1-(1-methoxypropan-2-yl)-3-[(Z)-(3-methylcyclopent-2-en-1-ylidene)amino]thiourea has a molecular weight of 241.36 g/mol, XLogP of 1.58, 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-[(Z)-(3-methylcyclopent-2-en-1-ylidene)amino]thiourea is sourced from PubChem (CID 75412833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).